(2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate

C17H21N4O5- — CID 7097375

IUPAC(2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate
SMILESCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](C)C(=O)[O-]
InChIInChI=1S/C17H22N4O5/c1-9(2)14(15(23)18-10(3)16(24)25)20-17(26)21-8-13(22)19-11-6-4-5-7-12(11)21/h4-7,9-10,14H,8H2,1-3H3,(H,18,23)(H,19,22)(H,20,26)(H,24,25)/p-1/t10-,14-/m0/s1
InChIKeyQEGKDAFWQOHJND-HZMBPMFUSA-M
MW361.38 g/mol
LogP-0.57
Rot. Bonds5

About (2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate

(2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate (PubChem CID 7097375) has the molecular formula C17H21N4O5- and a molecular weight of 361.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate
PubChem CID7097375
Molecular FormulaC17H21N4O5-
Molecular Weight361.38 g/mol
Exact Mass361.15
IUPAC Name(2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate
SMILESCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](C)C(=O)[O-]
InChIInChI=1S/C17H22N4O5/c1-9(2)14(15(23)18-10(3)16(24)25)20-17(26)21-8-13(22)19-11-6-4-5-7-12(11)21/h4-7,9-10,14H,8H2,1-3H3,(H,18,23)(H,19,22)(H,20,26)(H,24,25)/p-1/t10-,14-/m0/s1
InChIKeyQEGKDAFWQOHJND-HZMBPMFUSA-M
XLogP-0.57
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate
CID 7097345
(2R)-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]propanoate
CID 7097411
(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoate
CID 7647437
3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid
CID 73256497
2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78446044
2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate
CID 7097593
(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoic acid
CID 7647438
3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 166796022
2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanedioic acid
CID 73256553
(2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate
CID 7659896
(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid
CID 7097374
2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]propanoic acid
CID 78446048

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate?
The IUPAC name of (2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate (CID 7097375) is (2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate?
The canonical SMILES for (2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate is CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate?
The InChIKey is QEGKDAFWQOHJND-HZMBPMFUSA-M. The full InChI is InChI=1S/C17H22N4O5/c1-9(2)14(15(23)18-10(3)16(24)25)20-17(26)21-8-13(22)19-11-6-4-5-7-12(11)21/h4-7,9-10,14H,8H2,1-3H3,(H,18,23)(H,19,22)(H,20,26)(H,24,25)/p-1/t10-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate?
(2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate has a molecular weight of 361.38 g/mol, XLogP of -0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate is sourced from PubChem (CID 7097375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).