(3S)-3-[[1-[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid

C22H30N3O6+ — CID 87184961

IUPAC(3S)-3-[[1-[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid
SMILESCc1ccccc1C(=O)N[C@H](C(=O)[N+]1(C(=O)N[C@H](C=O)CC(=O)O)CCCC1)C(C)C
InChIInChI=1S/C22H29N3O6/c1-14(2)19(24-20(29)17-9-5-4-8-15(17)3)21(30)25(10-6-7-11-25)22(31)23-16(13-26)12-18(27)28/h4-5,8-9,13-14,16,19H,6-7,10-12H2,1-3H3,(H2-,23,24,27,28,29,31)/p+1/t16-,19-/m0/s1
InChIKeyNJVLOGFERRVPOQ-LPHOPBHVSA-O
MW432.50 g/mol
LogP1.64
Rot. Bonds8

About (3S)-3-[[1-[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[1-[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 87184961) has the molecular formula C22H30N3O6+ and a molecular weight of 432.50 g/mol. Its IUPAC name is (3S)-3-[[1-[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid
PubChem CID87184961
Molecular FormulaC22H30N3O6+
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name(3S)-3-[[1-[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid
SMILESCc1ccccc1C(=O)N[C@H](C(=O)[N+]1(C(=O)N[C@H](C=O)CC(=O)O)CCCC1)C(C)C
InChIInChI=1S/C22H29N3O6/c1-14(2)19(24-20(29)17-9-5-4-8-15(17)3)21(30)25(10-6-7-11-25)22(31)23-16(13-26)12-18(27)28/h4-5,8-9,13-14,16,19H,6-7,10-12H2,1-3H3,(H2-,23,24,27,28,29,31)/p+1/t16-,19-/m0/s1
InChIKeyNJVLOGFERRVPOQ-LPHOPBHVSA-O
XLogP1.64
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
(3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid
CID 87185308
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 59044000
(3S)-3-[[(3S)-2-formyl-1-[(4R)-4-[(2-methylbenzoyl)amino]pentanoyl]diazinane-3-carbonyl]amino]-4-oxobutanoic acid
CID 89029836
ethane;2-methyl-N-propan-2-ylbenzamide
CID 164554205
(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
2-methyl-N-[3-methyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]benzamide
CID 78774636
(3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730935
1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
CID 66870076
2-[methyl-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]propanoic acid
CID 119358802
(3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid
CID 139786800
(3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid
CID 54405243

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[1-[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid (CID 87184961) is (3S)-3-[[1-[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid is Cc1ccccc1C(=O)N[C@H](C(=O)[N+]1(C(=O)N[C@H](C=O)CC(=O)O)CCCC1)C(C)C.
What is the InChIKey of (3S)-3-[[1-[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is NJVLOGFERRVPOQ-LPHOPBHVSA-O. The full InChI is InChI=1S/C22H29N3O6/c1-14(2)19(24-20(29)17-9-5-4-8-15(17)3)21(30)25(10-6-7-11-25)22(31)23-16(13-26)12-18(27)28/h4-5,8-9,13-14,16,19H,6-7,10-12H2,1-3H3,(H2-,23,24,27,28,29,31)/p+1/t16-,19-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[1-[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 432.50 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87184961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).