1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid

C19H34N4O4 — CID 163664307

IUPAC1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCC(C)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCCC(C(=O)O)N1)C1CCCCC1
InChIInChI=1S/C19H34N4O4/c1-12(2)20-16(14-8-5-4-6-9-14)17(24)21-13(3)18(25)23-11-7-10-15(22-23)19(26)27/h12-16,20,22H,4-11H2,1-3H3,(H,21,24)(H,26,27)/t13-,15?,16-/m0/s1
InChIKeyIXBOQSAWVFUOPT-VFDRBLODSA-N
MW382.51 g/mol
LogP1.02
Rot. Bonds7

About 1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid

1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 163664307) has the molecular formula C19H34N4O4 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID163664307
Molecular FormulaC19H34N4O4
Molecular Weight382.51 g/mol
Exact Mass382.26
IUPAC Name1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCC(C)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCCC(C(=O)O)N1)C1CCCCC1
InChIInChI=1S/C19H34N4O4/c1-12(2)20-16(14-8-5-4-6-9-14)17(24)21-13(3)18(25)23-11-7-10-15(22-23)19(26)27/h12-16,20,22H,4-11H2,1-3H3,(H,21,24)(H,26,27)/t13-,15?,16-/m0/s1
InChIKeyIXBOQSAWVFUOPT-VFDRBLODSA-N
XLogP1.02
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid with MolForge

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Related Compounds

1-[2-[(2-ethyl-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
CID 123928346
(3S)-1-[(2S)-2-[[(2S)-2-cyclopropyl-2-hydroxyacetyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide
CID 146244894
1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 163557595
methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 163607557
1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123709747
ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134185293
2-methylpropyl 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate
CID 123165659
2-cyclopentyl-N-[1-(diazinan-1-yl)-1-oxopropan-2-yl]propanamide
CID 166116250
1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine
CID 170591171
2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 122448940
methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 130197663
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 118175776

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 163664307) is 1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid is CC(C)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCCC(C(=O)O)N1)C1CCCCC1.
What is the InChIKey of 1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is IXBOQSAWVFUOPT-VFDRBLODSA-N. The full InChI is InChI=1S/C19H34N4O4/c1-12(2)20-16(14-8-5-4-6-9-14)17(24)21-13(3)18(25)23-11-7-10-15(22-23)19(26)27/h12-16,20,22H,4-11H2,1-3H3,(H,21,24)(H,26,27)/t13-,15?,16-/m0/s1.
What are the key properties of 1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid?
1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 382.51 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 163664307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).