(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid

C20H23ClN6O3 — CID 149246918

IUPAC(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid
SMILESCC[C@H](NC(Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)NC1=NNNN1)C(=O)O
InChIInChI=1S/C20H23ClN6O3/c1-2-16(19(29)30)22-17(18(28)23-20-24-26-27-25-20)10-12-6-8-13(9-7-12)14-4-3-5-15(21)11-14/h3-9,11,16-17,22,26-27H,2,10H2,1H3,(H,29,30)(H2,23,24,25,28)/t16-,17?/m0/s1
InChIKeyXNHFEUDQDQMOGY-BHWOMJMDSA-N
MW430.90 g/mol
LogP1.37
Rot. Bonds8

About (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid

(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid (PubChem CID 149246918) has the molecular formula C20H23ClN6O3 and a molecular weight of 430.90 g/mol. Its IUPAC name is (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid
PubChem CID149246918
Molecular FormulaC20H23ClN6O3
Molecular Weight430.90 g/mol
Exact Mass430.15
IUPAC Name(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid
SMILESCC[C@H](NC(Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)NC1=NNNN1)C(=O)O
InChIInChI=1S/C20H23ClN6O3/c1-2-16(19(29)30)22-17(18(28)23-20-24-26-27-25-20)10-12-6-8-13(9-7-12)14-4-3-5-15(21)11-14/h3-9,11,16-17,22,26-27H,2,10H2,1H3,(H,29,30)(H2,23,24,25,28)/t16-,17?/m0/s1
InChIKeyXNHFEUDQDQMOGY-BHWOMJMDSA-N
XLogP1.37
TPSA126.88 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.90
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid (CID 149246918) is (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid is CC[C@H](NC(Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)NC1=NNNN1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid?
The InChIKey is XNHFEUDQDQMOGY-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H23ClN6O3/c1-2-16(19(29)30)22-17(18(28)23-20-24-26-27-25-20)10-12-6-8-13(9-7-12)14-4-3-5-15(21)11-14/h3-9,11,16-17,22,26-27H,2,10H2,1H3,(H,29,30)(H2,23,24,25,28)/t16-,17?/m0/s1.
What are the key properties of (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid?
(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid has a molecular weight of 430.90 g/mol, XLogP of 1.37, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid is sourced from PubChem (CID 149246918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).