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

C17H21N4O5- — CID 7097593

IUPAC2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate
SMILESCC[C@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)NCC(=O)[O-]
InChIInChI=1S/C17H22N4O5/c1-3-10(2)15(16(25)18-8-14(23)24)20-17(26)21-9-13(22)19-11-6-4-5-7-12(11)21/h4-7,10,15H,3,8-9H2,1-2H3,(H,18,25)(H,19,22)(H,20,26)(H,23,24)/p-1/t10-,15-/m0/s1
InChIKeyYADRWJIIAAQRHW-BONVTDFDSA-M
MW361.38 g/mol
LogP-0.56
Rot. Bonds6

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

2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate (PubChem CID 7097593) has the molecular formula C17H21N4O5- and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate
PubChem CID7097593
Molecular FormulaC17H21N4O5-
Molecular Weight361.38 g/mol
Exact Mass361.15
IUPAC Name2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate
SMILESCC[C@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)NCC(=O)[O-]
InChIInChI=1S/C17H22N4O5/c1-3-10(2)15(16(25)18-8-14(23)24)20-17(26)21-9-13(22)19-11-6-4-5-7-12(11)21/h4-7,10,15H,3,8-9H2,1-2H3,(H,18,25)(H,19,22)(H,20,26)(H,23,24)/p-1/t10-,15-/m0/s1
InChIKeyYADRWJIIAAQRHW-BONVTDFDSA-M
XLogP-0.56
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoate
CID 7647437
(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]pentanoic acid
CID 7647438
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]pentanoyl]amino]butanedioic acid
CID 73256553
(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid
CID 7097374
(2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate
CID 7097375
(2R)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate
CID 7097345
(2R)-1-[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 7097372
2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]propanoic acid
CID 78446048
4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910
(2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate
CID 7659896

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate?
The IUPAC name of 2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate (CID 7097593) is 2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate?
The canonical SMILES for 2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate is CC[C@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate?
The InChIKey is YADRWJIIAAQRHW-BONVTDFDSA-M. The full InChI is InChI=1S/C17H22N4O5/c1-3-10(2)15(16(25)18-8-14(23)24)20-17(26)21-9-13(22)19-11-6-4-5-7-12(11)21/h4-7,10,15H,3,8-9H2,1-2H3,(H,18,25)(H,19,22)(H,20,26)(H,23,24)/p-1/t10-,15-/m0/s1.
What are the key properties of 2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate?
2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate has a molecular weight of 361.38 g/mol, XLogP of -0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate is sourced from PubChem (CID 7097593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).