(2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide

C17H25N3O3 — CID 141392104

IUPAC(2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)CN)C(=O)NC(C=O)Cc1ccccc1
InChIInChI=1S/C17H25N3O3/c1-3-12(2)16(20-15(22)10-18)17(23)19-14(11-21)9-13-7-5-4-6-8-13/h4-8,11-12,14,16H,3,9-10,18H2,1-2H3,(H,19,23)(H,20,22)/t12-,14?,16-/m0/s1
InChIKeySSVHNWQLRBGPEA-PDULFRILSA-N
MW319.40 g/mol
LogP0.40
Rot. Bonds9

About (2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide

(2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide (PubChem CID 141392104) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide
PubChem CID141392104
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name(2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)CN)C(=O)NC(C=O)Cc1ccccc1
InChIInChI=1S/C17H25N3O3/c1-3-12(2)16(20-15(22)10-18)17(23)19-14(11-21)9-13-7-5-4-6-8-13/h4-8,11-12,14,16H,3,9-10,18H2,1-2H3,(H,19,23)(H,20,22)/t12-,14?,16-/m0/s1
InChIKeySSVHNWQLRBGPEA-PDULFRILSA-N
XLogP0.40
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18488298
methyl 5-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-5-oxopentanoate
CID 56836252
methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate
CID 56836251
dimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate
CID 56836254
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18490044
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 10258651
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18492027
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18488318
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18489926
methyl 2-[2-[2-[2-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetate
CID 56836474
2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide
CID 87133874

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide?
The IUPAC name of (2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide (CID 141392104) is (2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide.
What is the SMILES notation for (2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide?
The canonical SMILES for (2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide is CC[C@H](C)[C@H](NC(=O)CN)C(=O)NC(C=O)Cc1ccccc1.
What is the InChIKey of (2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide?
The InChIKey is SSVHNWQLRBGPEA-PDULFRILSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-12(2)16(20-15(22)10-18)17(23)19-14(11-21)9-13-7-5-4-6-8-13/h4-8,11-12,14,16H,3,9-10,18H2,1-2H3,(H,19,23)(H,20,22)/t12-,14?,16-/m0/s1.
What are the key properties of (2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide?
(2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide has a molecular weight of 319.40 g/mol, XLogP of 0.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide is sourced from PubChem (CID 141392104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).