(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid

C19H19ClN6O3 — CID 53238909

IUPAC(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid
SMILESC[C@H](NC(Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nn[nH]n1)C(=O)O
InChIInChI=1S/C19H19ClN6O3/c1-11(18(28)29)21-16(17(27)22-19-23-25-26-24-19)9-12-5-7-13(8-6-12)14-3-2-4-15(20)10-14/h2-8,10-11,16,21H,9H2,1H3,(H,28,29)(H2,22,23,24,25,26,27)/t11-,16?/m0/s1
InChIKeySDRHPEXZXZNXLX-CHPOKUKFSA-N
MW414.85 g/mol
LogP2.13
Rot. Bonds8

About (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid

(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid (PubChem CID 53238909) has the molecular formula C19H19ClN6O3 and a molecular weight of 414.85 g/mol. Its IUPAC name is (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid
PubChem CID53238909
Molecular FormulaC19H19ClN6O3
Molecular Weight414.85 g/mol
Exact Mass414.12
IUPAC Name(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid
SMILESC[C@H](NC(Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nn[nH]n1)C(=O)O
InChIInChI=1S/C19H19ClN6O3/c1-11(18(28)29)21-16(17(27)22-19-23-25-26-24-19)9-12-5-7-13(8-6-12)14-3-2-4-15(20)10-14/h2-8,10-11,16,21H,9H2,1H3,(H,28,29)(H2,22,23,24,25,26,27)/t11-,16?/m0/s1
InChIKeySDRHPEXZXZNXLX-CHPOKUKFSA-N
XLogP2.13
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid
CID 90071825
ethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate
CID 123897494
2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid
CID 90071900
tert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate
CID 68757298
(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid
CID 149246918
ethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate
CID 67154131
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoic acid
CID 58280522
(2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid
CID 58280532
tert-butyl (2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoate
CID 58280538
tert-butyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoate
CID 68749625
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549
ethyl (2S)-2-[[(2S)-1-[(N-amino-N-methylcarbamohydrazonoyl)amino]-3-[4-(3-chlorophenyl)phenyl]-1-oxopropan-2-yl]amino]propanoate
CID 137037668

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid (CID 53238909) is (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid is C[C@H](NC(Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nn[nH]n1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid?
The InChIKey is SDRHPEXZXZNXLX-CHPOKUKFSA-N. The full InChI is InChI=1S/C19H19ClN6O3/c1-11(18(28)29)21-16(17(27)22-19-23-25-26-24-19)9-12-5-7-13(8-6-12)14-3-2-4-15(20)10-14/h2-8,10-11,16,21H,9H2,1H3,(H,28,29)(H2,22,23,24,25,26,27)/t11-,16?/m0/s1.
What are the key properties of (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid?
(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid has a molecular weight of 414.85 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid is sourced from PubChem (CID 53238909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).