(2S)-5-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-5-oxopentanoic acid

C11H15N3O4 — CID 110834835

IUPAC(2S)-5-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-5-oxopentanoic acid
SMILESCn1ccc(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c1
InChIInChI=1S/C11H15N3O4/c1-14-5-4-7(6-14)10(16)13-8(11(17)18)2-3-9(12)15/h4-6,8H,2-3H2,1H3,(H2,12,15)(H,13,16)(H,17,18)/t8-/m0/s1
InChIKeyIEJAEFPBTUNJEM-QMMMGPOBSA-N
MW253.26 g/mol
LogP-0.53
Rot. Bonds6

About (2S)-5-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-5-oxopentanoic acid

(2S)-5-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 110834835) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is (2S)-5-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-5-oxopentanoic acid
PubChem CID110834835
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name(2S)-5-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-5-oxopentanoic acid
SMILESCn1ccc(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c1
InChIInChI=1S/C11H15N3O4/c1-14-5-4-7(6-14)10(16)13-8(11(17)18)2-3-9(12)15/h4-6,8H,2-3H2,1H3,(H2,12,15)(H,13,16)(H,17,18)/t8-/m0/s1
InChIKeyIEJAEFPBTUNJEM-QMMMGPOBSA-N
XLogP-0.53
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid
CID 110834843
(2R)-5-amino-2-[(1-methylpyrazole-4-carbonyl)amino]-5-oxopentanoic acid
CID 28742679
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034
5-amino-2-[(4-iodobenzoyl)amino]-5-oxopentanoic acid
CID 43084994
5-amino-2-[(3-methylbenzoyl)amino]-5-oxopentanoic acid
CID 43176049
(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107728042
5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid
CID 24693335
5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid
CID 82546355
(2S)-5-amino-2-[(1-ethylpyrrole-2-carbonyl)amino]-5-oxopentanoic acid
CID 61143350
(2S)-5-amino-2-[(3,5-dimethoxy-4-phenylbenzoyl)amino]-5-oxopentanoic acid
CID 67332121
(2R)-5-amino-2-[[3-(methoxymethyl)benzoyl]amino]-5-oxopentanoic acid
CID 107829854
(2S)-5-amino-2-[[3-(methoxymethyl)benzoyl]amino]-5-oxopentanoic acid
CID 61144055

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-5-oxopentanoic acid (CID 110834835) is (2S)-5-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-5-oxopentanoic acid is Cn1ccc(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c1.
What is the InChIKey of (2S)-5-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is IEJAEFPBTUNJEM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-14-5-4-7(6-14)10(16)13-8(11(17)18)2-3-9(12)15/h4-6,8H,2-3H2,1H3,(H2,12,15)(H,13,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-5-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 253.26 g/mol, XLogP of -0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 110834835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).