(2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid

C17H25N3O4 — CID 10568810

IUPAC(2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N(CC[C@H](N)C(=O)N(C)C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H25N3O4/c1-12(21)20(10-9-14(18)16(22)19(2)3)15(17(23)24)11-13-7-5-4-6-8-13/h4-8,14-15H,9-11,18H2,1-3H3,(H,23,24)/t14-,15-/m0/s1
InChIKeyZKNPSTRCQMNGEA-GJZGRUSLSA-N
MW335.40 g/mol
LogP0.34
Rot. Bonds8

About (2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid

(2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid (PubChem CID 10568810) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid
PubChem CID10568810
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N(CC[C@H](N)C(=O)N(C)C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H25N3O4/c1-12(21)20(10-9-14(18)16(22)19(2)3)15(17(23)24)11-13-7-5-4-6-8-13/h4-8,14-15H,9-11,18H2,1-3H3,(H,23,24)/t14-,15-/m0/s1
InChIKeyZKNPSTRCQMNGEA-GJZGRUSLSA-N
XLogP0.34
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
CID 101448883
(2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
CID 177488142
(2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
CID 101448885
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
CID 22807550
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
CID 142648792
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-N-methyl-3-phenyl-N-propylpropanamide
CID 43271352
(2R)-2-amino-N-(3-hydroxybutyl)-N-methyl-3-phenylpropanamide
CID 103797277
(2S)-2-amino-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-N-(3,3-diphenylpropyl)-3-(4-hydroxyphenyl)propanamide
CID 70440788

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid (CID 10568810) is (2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid is CC(=O)N(CC[C@H](N)C(=O)N(C)C)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZKNPSTRCQMNGEA-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12(21)20(10-9-14(18)16(22)19(2)3)15(17(23)24)11-13-7-5-4-6-8-13/h4-8,14-15H,9-11,18H2,1-3H3,(H,23,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid?
(2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid has a molecular weight of 335.40 g/mol, XLogP of 0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10568810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).