(2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid

C16H19ClN6O4 — CID 120694899

IUPAC(2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1-n1cnnn1)C(=O)O
InChIInChI=1S/C16H19ClN6O4/c1-9(2)5-12(16(26)27)20-14(24)7-18-15(25)11-6-10(17)3-4-13(11)23-8-19-21-22-23/h3-4,6,8-9,12H,5,7H2,1-2H3,(H,18,25)(H,20,24)(H,26,27)/t12-/m0/s1
InChIKeyBSUSCUBDRGHFNX-LBPRGKRZSA-N
MW394.82 g/mol
LogP0.66
Rot. Bonds8

About (2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120694899) has the molecular formula C16H19ClN6O4 and a molecular weight of 394.82 g/mol. Its IUPAC name is (2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120694899
Molecular FormulaC16H19ClN6O4
Molecular Weight394.82 g/mol
Exact Mass394.12
IUPAC Name(2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1-n1cnnn1)C(=O)O
InChIInChI=1S/C16H19ClN6O4/c1-9(2)5-12(16(26)27)20-14(24)7-18-15(25)11-6-10(17)3-4-13(11)23-8-19-21-22-23/h3-4,6,8-9,12H,5,7H2,1-2H3,(H,18,25)(H,20,24)(H,26,27)/t12-/m0/s1
InChIKeyBSUSCUBDRGHFNX-LBPRGKRZSA-N
XLogP0.66
TPSA139.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695546
5-chloro-N-[(2S)-4-phenylbutan-2-yl]-2-(tetrazol-1-yl)benzamide
CID 39894608
methyl 2-[[4-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetate
CID 42570048
5-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(tetrazol-1-yl)benzamide
CID 55668878
5-chloro-N-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2-(tetrazol-1-yl)benzamide
CID 167941397
(2S)-4-methyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]pentanoic acid
CID 119361740
2-[(5-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185166
4-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentanoic acid
CID 24697179
2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 59441524
5-chloro-N-(pyrrolidin-2-ylmethyl)-2-(tetrazol-1-yl)benzamide;hydrochloride
CID 119509965
2-chloro-5-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]-N,N-dimethylbenzamide
CID 55674423
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(tetrazol-1-yl)benzamide
CID 39918772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 120694899) is (2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1-n1cnnn1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is BSUSCUBDRGHFNX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19ClN6O4/c1-9(2)5-12(16(26)27)20-14(24)7-18-15(25)11-6-10(17)3-4-13(11)23-8-19-21-22-23/h3-4,6,8-9,12H,5,7H2,1-2H3,(H,18,25)(H,20,24)(H,26,27)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 394.82 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120694899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).