benzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate

C29H41N3O6 — CID 54153330

IUPACbenzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)CCCCCc1ccc(O)cc1)C(CN)CO)C(=O)OCc1ccccc1
InChIInChI=1S/C29H41N3O6/c1-20(2)26(29(37)38-19-22-10-6-3-7-11-22)32-28(36)27(23(17-30)18-33)31-25(35)12-8-4-5-9-21-13-15-24(34)16-14-21/h3,6-7,10-11,13-16,20,23,26-27,33-34H,4-5,8-9,12,17-19,30H2,1-2H3,(H,31,35)(H,32,36)/t23?,26-,27-/m0/s1
InChIKeyOJHILSTYVSKEIK-ZROWWJAZSA-N
MW527.66 g/mol
LogP2.43
Rot. Bonds16

About benzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate

benzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate (PubChem CID 54153330) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate
PubChem CID54153330
Molecular FormulaC29H41N3O6
Molecular Weight527.66 g/mol
Exact Mass527.30
IUPAC Namebenzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)CCCCCc1ccc(O)cc1)C(CN)CO)C(=O)OCc1ccccc1
InChIInChI=1S/C29H41N3O6/c1-20(2)26(29(37)38-19-22-10-6-3-7-11-22)32-28(36)27(23(17-30)18-33)31-25(35)12-8-4-5-9-21-13-15-24(34)16-14-21/h3,6-7,10-11,13-16,20,23,26-27,33-34H,4-5,8-9,12,17-19,30H2,1-2H3,(H,31,35)(H,32,36)/t23?,26-,27-/m0/s1
InChIKeyOJHILSTYVSKEIK-ZROWWJAZSA-N
XLogP2.43
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate
CID 70054448
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoate
CID 10715444
benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-(4-phenylbutanoylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 126714867
(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid
CID 46930349
methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 66747921
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate
CID 10668248
(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 72734523
benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate
CID 175097056
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-methylbutanoic acid
CID 24984495
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate (CID 54153330) is benzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)[C@@H](NC(=O)CCCCCc1ccc(O)cc1)C(CN)CO)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate?
The InChIKey is OJHILSTYVSKEIK-ZROWWJAZSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-20(2)26(29(37)38-19-22-10-6-3-7-11-22)32-28(36)27(23(17-30)18-33)31-25(35)12-8-4-5-9-21-13-15-24(34)16-14-21/h3,6-7,10-11,13-16,20,23,26-27,33-34H,4-5,8-9,12,17-19,30H2,1-2H3,(H,31,35)(H,32,36)/t23?,26-,27-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate?
benzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate has a molecular weight of 527.66 g/mol, XLogP of 2.43, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 54153330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).