(4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid

C9H12N2O5 — CID 90975862

IUPAC(4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid
SMILESO=C[C@H](CCC(=O)O)Nn1c(O)ccc1O
InChIInChI=1S/C9H12N2O5/c12-5-6(1-4-9(15)16)10-11-7(13)2-3-8(11)14/h2-3,5-6,10,13-14H,1,4H2,(H,15,16)/t6-/m0/s1
InChIKeyMJJWSBAVJGEYQA-LURJTMIESA-N
MW228.20 g/mol
LogP-0.12
Rot. Bonds6

About (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid

(4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid (PubChem CID 90975862) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid
PubChem CID90975862
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name(4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid
SMILESO=C[C@H](CCC(=O)O)Nn1c(O)ccc1O
InChIInChI=1S/C9H12N2O5/c12-5-6(1-4-9(15)16)10-11-7(13)2-3-8(11)14/h2-3,5-6,10,13-14H,1,4H2,(H,15,16)/t6-/m0/s1
InChIKeyMJJWSBAVJGEYQA-LURJTMIESA-N
XLogP-0.12
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid
CID 91360017
(4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 54026875
(4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54427083
5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl (2S)-2-aminopentanedioate
CID 57003326
2-[(2,5-Dihydroxypyrrol-1-yl)amino]acetic acid
CID 90991946
(2,5-Dihydroxypyrrol-1-yl) 2,5-diamino-5-oxopentanoate
CID 123597498

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid (CID 90975862) is (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid is O=C[C@H](CCC(=O)O)Nn1c(O)ccc1O.
What is the InChIKey of (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid?
The InChIKey is MJJWSBAVJGEYQA-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N2O5/c12-5-6(1-4-9(15)16)10-11-7(13)2-3-8(11)14/h2-3,5-6,10,13-14H,1,4H2,(H,15,16)/t6-/m0/s1.
What are the key properties of (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid?
(4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid has a molecular weight of 228.20 g/mol, XLogP of -0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 90975862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).