methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate

C26H41N3O7 — CID 102386415

IUPACmethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC)C(C)C
InChIInChI=1S/C26H41N3O7/c1-9-16(4)21(29-25(34)36-26(5,6)7)23(32)28-20(15(2)3)22(31)27-19(24(33)35-8)14-17-10-12-18(30)13-11-17/h10-13,15-16,19-21,30H,9,14H2,1-8H3,(H,27,31)(H,28,32)(H,29,34)/t16-,19-,20-,21-/m0/s1
InChIKeySKUFXDZDJZNUNA-FIRPJDEBSA-N
MW507.63 g/mol
LogP2.67
Rot. Bonds11

About methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate

methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate (PubChem CID 102386415) has the molecular formula C26H41N3O7 and a molecular weight of 507.63 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate
PubChem CID102386415
Molecular FormulaC26H41N3O7
Molecular Weight507.63 g/mol
Exact Mass507.29
IUPAC Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC)C(C)C
InChIInChI=1S/C26H41N3O7/c1-9-16(4)21(29-25(34)36-26(5,6)7)23(32)28-20(15(2)3)22(31)27-19(24(33)35-8)14-17-10-12-18(30)13-11-17/h10-13,15-16,19-21,30H,9,14H2,1-8H3,(H,27,31)(H,28,32)(H,29,34)/t16-,19-,20-,21-/m0/s1
InChIKeySKUFXDZDJZNUNA-FIRPJDEBSA-N
XLogP2.67
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate with MolForge

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 118521129
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate
CID 54206239
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 44725016
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 45049943
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
methyl (2S,3S)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 7032273
methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 7072710
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575
methyl (2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 10556680
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10747873

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate (CID 102386415) is methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate?
The InChIKey is SKUFXDZDJZNUNA-FIRPJDEBSA-N. The full InChI is InChI=1S/C26H41N3O7/c1-9-16(4)21(29-25(34)36-26(5,6)7)23(32)28-20(15(2)3)22(31)27-19(24(33)35-8)14-17-10-12-18(30)13-11-17/h10-13,15-16,19-21,30H,9,14H2,1-8H3,(H,27,31)(H,28,32)(H,29,34)/t16-,19-,20-,21-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate?
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate has a molecular weight of 507.63 g/mol, XLogP of 2.67, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate is sourced from PubChem (CID 102386415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).