methyl (2S)-2-[[(2S)-1-(2-acetyloxy-5-aminobenzoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoate

C21H29N3O6 — CID 10409828

IUPACmethyl (2S)-2-[[(2S)-1-(2-acetyloxy-5-aminobenzoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)c1cc(N)ccc1OC(C)=O
InChIInChI=1S/C21H29N3O6/c1-12(2)10-16(21(28)29-4)23-19(26)17-6-5-9-24(17)20(27)15-11-14(22)7-8-18(15)30-13(3)25/h7-8,11-12,16-17H,5-6,9-10,22H2,1-4H3,(H,23,26)/t16-,17-/m0/s1
InChIKeyCXJZQCSBEXUPPW-IRXDYDNUSA-N
MW419.48 g/mol
LogP1.50
Rot. Bonds7

About methyl (2S)-2-[[(2S)-1-(2-acetyloxy-5-aminobenzoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-1-(2-acetyloxy-5-aminobenzoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoate (PubChem CID 10409828) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-(2-acetyloxy-5-aminobenzoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-(2-acetyloxy-5-aminobenzoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoate
PubChem CID10409828
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Namemethyl (2S)-2-[[(2S)-1-(2-acetyloxy-5-aminobenzoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)c1cc(N)ccc1OC(C)=O
InChIInChI=1S/C21H29N3O6/c1-12(2)10-16(21(28)29-4)23-19(26)17-6-5-9-24(17)20(27)15-11-14(22)7-8-18(15)30-13(3)25/h7-8,11-12,16-17H,5-6,9-10,22H2,1-4H3,(H,23,26)/t16-,17-/m0/s1
InChIKeyCXJZQCSBEXUPPW-IRXDYDNUSA-N
XLogP1.50
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 54434342
(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 101140521
methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10875140
tert-butyl 2-[[1-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 3103032
1-(5-amino-2-fluorobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 54978967
(2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119364822
methyl (2S)-2-[[(2S)-1-[(2R,3R)-3-azido-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate
CID 12015843
N-butan-2-yl-1-(2,4-dimethoxybenzoyl)pyrrolidine-2-carboxamide
CID 136576718
(2S)-1-[2-(4-aminoanilino)acetyl]-N-[(2R)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 10115641
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
CID 53495893
CID 53495893
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 108789752

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-(2-acetyloxy-5-aminobenzoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-(2-acetyloxy-5-aminobenzoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoate (CID 10409828) is methyl (2S)-2-[[(2S)-1-(2-acetyloxy-5-aminobenzoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-(2-acetyloxy-5-aminobenzoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-(2-acetyloxy-5-aminobenzoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)c1cc(N)ccc1OC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-(2-acetyloxy-5-aminobenzoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoate?
The InChIKey is CXJZQCSBEXUPPW-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-12(2)10-16(21(28)29-4)23-19(26)17-6-5-9-24(17)20(27)15-11-14(22)7-8-18(15)30-13(3)25/h7-8,11-12,16-17H,5-6,9-10,22H2,1-4H3,(H,23,26)/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-(2-acetyloxy-5-aminobenzoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-1-(2-acetyloxy-5-aminobenzoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoate has a molecular weight of 419.48 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-(2-acetyloxy-5-aminobenzoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10409828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).