(2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid

C16H21BrN2O4 — CID 120694755

IUPAC(2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1c(Br)cccc1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C16H21BrN2O4/c1-9(2)7-13(16(22)23)19-14(20)8-18-15(21)11-5-4-6-12(17)10(11)3/h4-6,9,13H,7-8H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t13-/m0/s1
InChIKeyQYKVWLXKUGNUBT-ZDUSSCGKSA-N
MW385.26 g/mol
LogP2.10
Rot. Bonds7

About (2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120694755) has the molecular formula C16H21BrN2O4 and a molecular weight of 385.26 g/mol. Its IUPAC name is (2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120694755
Molecular FormulaC16H21BrN2O4
Molecular Weight385.26 g/mol
Exact Mass384.07
IUPAC Name(2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1c(Br)cccc1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C16H21BrN2O4/c1-9(2)7-13(16(22)23)19-14(20)8-18-15(21)11-5-4-6-12(17)10(11)3/h4-6,9,13H,7-8H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t13-/m0/s1
InChIKeyQYKVWLXKUGNUBT-ZDUSSCGKSA-N
XLogP2.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-[(3-bromo-2-methylbenzoyl)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
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
(2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid
CID 79010315
(2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695489
(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 46930259
2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid
CID 81077282
3-bromo-N-(2-chloroprop-2-enyl)-2-methylbenzamide
CID 115659974
3-bromo-N-(2-bromoprop-2-enyl)-2-methylbenzamide
CID 115659844
(2S)-4-methyl-2-[[2-[(3-methylpyridine-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695622
4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 5197370
(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107601668
(2S)-4-methyl-2-[[2-[(1-methyl-2-oxoquinoline-4-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695225

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120694755) is (2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid is Cc1c(Br)cccc1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is QYKVWLXKUGNUBT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21BrN2O4/c1-9(2)7-13(16(22)23)19-14(20)8-18-15(21)11-5-4-6-12(17)10(11)3/h4-6,9,13H,7-8H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 385.26 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120694755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).