(2S)-2-[[2-[[(2S,3S)-2-[[4-(aminomethyl)benzoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoic acid

C24H38N4O5 — CID 10115649

IUPAC(2S)-2-[[2-[[(2S,3S)-2-[[4-(aminomethyl)benzoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(CN)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C24H38N4O5/c1-7-15(4)19(27-20(29)17-10-8-16(13-25)9-11-17)21(30)28-24(5,6)23(33)26-18(22(31)32)12-14(2)3/h8-11,14-15,18-19H,7,12-13,25H2,1-6H3,(H,26,33)(H,27,29)(H,28,30)(H,31,32)/t15-,18-,19-/m0/s1
InChIKeyPDDOWJLSONVSKV-SNRMKQJTSA-N
MW462.59 g/mol
LogP1.80
Rot. Bonds12

About (2S)-2-[[2-[[(2S,3S)-2-[[4-(aminomethyl)benzoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[(2S,3S)-2-[[4-(aminomethyl)benzoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 10115649) has the molecular formula C24H38N4O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S,3S)-2-[[4-(aminomethyl)benzoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S,3S)-2-[[4-(aminomethyl)benzoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID10115649
Molecular FormulaC24H38N4O5
Molecular Weight462.59 g/mol
Exact Mass462.28
IUPAC Name(2S)-2-[[2-[[(2S,3S)-2-[[4-(aminomethyl)benzoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(CN)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C24H38N4O5/c1-7-15(4)19(27-20(29)17-10-8-16(13-25)9-11-17)21(30)28-24(5,6)23(33)26-18(22(31)32)12-14(2)3/h8-11,14-15,18-19H,7,12-13,25H2,1-6H3,(H,26,33)(H,27,29)(H,28,30)(H,31,32)/t15-,18-,19-/m0/s1
InChIKeyPDDOWJLSONVSKV-SNRMKQJTSA-N
XLogP1.80
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 175822637
propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride
CID 119326016
benzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate
CID 102265739
(2R)-2-[[4-(aminomethyl)benzoyl]amino]pentanoic acid
CID 113342255
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
4-(aminomethyl)-N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 43699907
4-(aminomethyl)-N-[(2R)-butan-2-yl]benzamide
CID 30046782
(2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 61160949
(2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid
CID 119361961
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 175780248
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S,3S)-2-[[4-(aminomethyl)benzoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S,3S)-2-[[4-(aminomethyl)benzoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoic acid (CID 10115649) is (2S)-2-[[2-[[(2S,3S)-2-[[4-(aminomethyl)benzoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S,3S)-2-[[4-(aminomethyl)benzoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S,3S)-2-[[4-(aminomethyl)benzoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccc(CN)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S,3S)-2-[[4-(aminomethyl)benzoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is PDDOWJLSONVSKV-SNRMKQJTSA-N. The full InChI is InChI=1S/C24H38N4O5/c1-7-15(4)19(27-20(29)17-10-8-16(13-25)9-11-17)21(30)28-24(5,6)23(33)26-18(22(31)32)12-14(2)3/h8-11,14-15,18-19H,7,12-13,25H2,1-6H3,(H,26,33)(H,27,29)(H,28,30)(H,31,32)/t15-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S,3S)-2-[[4-(aminomethyl)benzoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[(2S,3S)-2-[[4-(aminomethyl)benzoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 462.59 g/mol, XLogP of 1.80, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S,3S)-2-[[4-(aminomethyl)benzoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10115649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).