methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate

C25H33N3O4 — CID 91143791

IUPACmethyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C25H33N3O4/c1-4-17(2)22(28-23(29)20(26)15-18-11-7-5-8-12-18)24(30)27-21(25(31)32-3)16-19-13-9-6-10-14-19/h5-14,17,20-22H,4,15-16,26H2,1-3H3,(H,27,30)(H,28,29)/t17-,20-,21-,22-/m0/s1
InChIKeyDZJJZLFCAKEQHL-MQGJPIDWSA-N
MW439.56 g/mol
LogP1.99
Rot. Bonds11

About methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 91143791) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
PubChem CID91143791
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Namemethyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C25H33N3O4/c1-4-17(2)22(28-23(29)20(26)15-18-11-7-5-8-12-18)24(30)27-21(25(31)32-3)16-19-13-9-6-10-14-19/h5-14,17,20-22H,4,15-16,26H2,1-3H3,(H,27,30)(H,28,29)/t17-,20-,21-,22-/m0/s1
InChIKeyDZJJZLFCAKEQHL-MQGJPIDWSA-N
XLogP1.99
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
benzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride
CID 126476108
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 139658611
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175730520
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 23276902
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18223231
(2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
CID 169180651
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 44725016
(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 145457239
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 45049943
(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 10306073
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 19953849

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate (CID 91143791) is methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate is CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate?
The InChIKey is DZJJZLFCAKEQHL-MQGJPIDWSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-4-17(2)22(28-23(29)20(26)15-18-11-7-5-8-12-18)24(30)27-21(25(31)32-3)16-19-13-9-6-10-14-19/h5-14,17,20-22H,4,15-16,26H2,1-3H3,(H,27,30)(H,28,29)/t17-,20-,21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 439.56 g/mol, XLogP of 1.99, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 91143791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).