3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide

C14H25ClN4O3 — CID 162739204

IUPAC3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide
SMILESNC(=O)CCN(NC(=O)[C@@H](N)CC1CCCCC1)C(=O)CCl
InChIInChI=1S/C14H25ClN4O3/c15-9-13(21)19(7-6-12(17)20)18-14(22)11(16)8-10-4-2-1-3-5-10/h10-11H,1-9,16H2,(H2,17,20)(H,18,22)/t11-/m0/s1
InChIKeyJEDAYEGIPDFJTH-NSHDSACASA-N
MW332.83 g/mol
LogP0.26
Rot. Bonds7

About 3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide

3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide (PubChem CID 162739204) has the molecular formula C14H25ClN4O3 and a molecular weight of 332.83 g/mol. Its IUPAC name is 3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide.

Molecular Properties

Compound Name3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide
PubChem CID162739204
Molecular FormulaC14H25ClN4O3
Molecular Weight332.83 g/mol
Exact Mass332.16
IUPAC Name3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide
SMILESNC(=O)CCN(NC(=O)[C@@H](N)CC1CCCCC1)C(=O)CCl
InChIInChI=1S/C14H25ClN4O3/c15-9-13(21)19(7-6-12(17)20)18-14(22)11(16)8-10-4-2-1-3-5-10/h10-11H,1-9,16H2,(H2,17,20)(H,18,22)/t11-/m0/s1
InChIKeyJEDAYEGIPDFJTH-NSHDSACASA-N
XLogP0.26
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate
CID 162680090
2-amino-3-cyclohexyl-N-[3-(methylamino)-3-oxopropyl]propanamide
CID 114264767
(2S)-2-amino-3-cyclopentyl-N-cyclopropylpropanamide;hydrochloride
CID 118704811
3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide
CID 163582564
methyl 2-[(2-amino-3-cyclohexylpropanoyl)amino]-3-cyclohexylpropanoate
CID 171080468
3-amino-4-cyclohexylbutan-2-one
CID 20668322
2-amino-3-cyclohexyl-N,N-dimethylpropanamide
CID 83618462
2-amino-3-cyclobutylpropanamide
CID 65458295
(2R)-2-amino-3-cyclohexyl-N-[[(2S)-pyrrolidin-2-yl]methyl]propanamide
CID 143330187
2-amino-3-cyclohexyl-N-[(3-hydroxycyclobutyl)methyl]propanamide
CID 114264790
2-amino-3-cyclohexyl-N-hex-5-ynylpropanamide
CID 114264857
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide?
The IUPAC name of 3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide (CID 162739204) is 3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide.
What is the SMILES notation for 3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide?
The canonical SMILES for 3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide is NC(=O)CCN(NC(=O)[C@@H](N)CC1CCCCC1)C(=O)CCl.
What is the InChIKey of 3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide?
The InChIKey is JEDAYEGIPDFJTH-NSHDSACASA-N. The full InChI is InChI=1S/C14H25ClN4O3/c15-9-13(21)19(7-6-12(17)20)18-14(22)11(16)8-10-4-2-1-3-5-10/h10-11H,1-9,16H2,(H2,17,20)(H,18,22)/t11-/m0/s1.
What are the key properties of 3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide?
3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide has a molecular weight of 332.83 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide is sourced from PubChem (CID 162739204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).