(3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C15H25N3O6 — CID 73348682

IUPAC(3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)CCCCC1
InChIInChI=1S/C15H25N3O6/c1-9(17-13(22)10(16)8-11(19)20)12(21)18-15(14(23)24-2)6-4-3-5-7-15/h9-10H,3-8,16H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)/t9-,10-/m0/s1
InChIKeyYMOKKWOCPZIOBT-UWVGGRQHSA-N
MW343.38 g/mol
LogP-0.71
Rot. Bonds7

About (3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 73348682) has the molecular formula C15H25N3O6 and a molecular weight of 343.38 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID73348682
Molecular FormulaC15H25N3O6
Molecular Weight343.38 g/mol
Exact Mass343.17
IUPAC Name(3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)CCCCC1
InChIInChI=1S/C15H25N3O6/c1-9(17-13(22)10(16)8-11(19)20)12(21)18-15(14(23)24-2)6-4-3-5-7-15/h9-10H,3-8,16H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)/t9-,10-/m0/s1
InChIKeyYMOKKWOCPZIOBT-UWVGGRQHSA-N
XLogP-0.71
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
3-amino-4-[[(2S,3R)-1-methoxy-3-(1-methylcyclopentyl)oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 70460488
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1-propan-2-ylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 18605506
methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 119701267
(3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid
CID 54144563
1-[[(2S)-2-[[(2S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoyl]amino]propanoyl]amino]cyclopentane-1-carboxylic acid
CID 57306510
(3S)-3-amino-4-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73347171
methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate
CID 100942054
3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate
CID 21447998
(3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 54502913
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246514

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 73348682) is (3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)CCCCC1.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is YMOKKWOCPZIOBT-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H25N3O6/c1-9(17-13(22)10(16)8-11(19)20)12(21)18-15(14(23)24-2)6-4-3-5-7-15/h9-10H,3-8,16H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 343.38 g/mol, XLogP of -0.71, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73348682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).