(2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate

C16H22ClN3O4 — CID 40816118

IUPAC(2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate
SMILESC[C@H]([NH3+])C(=O)NC[C@H](CC(=O)N[C@@H](C)C(=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O4/c1-9(18)15(22)19-8-12(11-3-5-13(17)6-4-11)7-14(21)20-10(2)16(23)24/h3-6,9-10,12H,7-8,18H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,12-/m0/s1
InChIKeyBLLKFLFCKNBXOL-NHCYSSNCSA-N
MW355.82 g/mol
LogP-1.19
Rot. Bonds8

About (2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate

(2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate (PubChem CID 40816118) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is (2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate
PubChem CID40816118
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name(2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate
SMILESC[C@H]([NH3+])C(=O)NC[C@H](CC(=O)N[C@@H](C)C(=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O4/c1-9(18)15(22)19-8-12(11-3-5-13(17)6-4-11)7-14(21)20-10(2)16(23)24/h3-6,9-10,12H,7-8,18H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,12-/m0/s1
InChIKeyBLLKFLFCKNBXOL-NHCYSSNCSA-N
XLogP-1.19
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid
CID 154808714
2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride
CID 44668115
(2S)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;hydrochloride
CID 44668034
3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82132170
3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride
CID 44667355
2-(4-chlorophenyl)-3-(2-methylpropanoylamino)propane-1-sulfonic acid
CID 162426202
(2R)-2-(4-chloroanilino)propanoate
CID 7152546
3-(4-chlorophenyl)-4-(ethylamino)butanoic acid
CID 142142962
(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662602
(3R)-3-(4-chlorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662741
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylpropanamide
CID 82117612
4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid
CID 112514869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate?
The IUPAC name of (2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate (CID 40816118) is (2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate?
The canonical SMILES for (2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate is C[C@H]([NH3+])C(=O)NC[C@H](CC(=O)N[C@@H](C)C(=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate?
The InChIKey is BLLKFLFCKNBXOL-NHCYSSNCSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-9(18)15(22)19-8-12(11-3-5-13(17)6-4-11)7-14(21)20-10(2)16(23)24/h3-6,9-10,12H,7-8,18H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,12-/m0/s1.
What are the key properties of (2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate?
(2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate has a molecular weight of 355.82 g/mol, XLogP of -1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate is sourced from PubChem (CID 40816118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).