(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid

C13H17N3O4 — CID 61198806

IUPAC(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid
SMILESCN(CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17N3O4/c1-16(8-11(14)17)13(20)15-10(12(18)19)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,14,17)(H,15,20)(H,18,19)/t10-/m0/s1
InChIKeyBADZNVFRGRSYEX-JTQLQIEISA-N
MW279.30 g/mol
LogP-0.19
Rot. Bonds6

About (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid (PubChem CID 61198806) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid
PubChem CID61198806
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid
SMILESCN(CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17N3O4/c1-16(8-11(14)17)13(20)15-10(12(18)19)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,14,17)(H,15,20)(H,18,19)/t10-/m0/s1
InChIKeyBADZNVFRGRSYEX-JTQLQIEISA-N
XLogP-0.19
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[methyl(propyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 104902324
(2R)-2-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid
CID 104902445
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826160
(2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid
CID 104868679
2-(dipropylcarbamoylamino)-3-phenylpropanoic acid
CID 3396310
(2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate
CID 6956673
(2S)-2-[[methyl-(3-morpholin-4-yl-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 22858674
(2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid
CID 14996791
2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61183896
(2R)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-(2-chlorophenyl)acetic acid
CID 107315977
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid (CID 61198806) is (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid is CN(CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid?
The InChIKey is BADZNVFRGRSYEX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O4/c1-16(8-11(14)17)13(20)15-10(12(18)19)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,14,17)(H,15,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid has a molecular weight of 279.30 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 61198806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).