(3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid

C11H17NO3 — CID 58667236

IUPAC(3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid
SMILESN[C@@H](C[C@H]1C=CC=CC1)[C@H](O)CC(=O)O
InChIInChI=1S/C11H17NO3/c12-9(10(13)7-11(14)15)6-8-4-2-1-3-5-8/h1-4,8-10,13H,5-7,12H2,(H,14,15)/t8-,9-,10+/m0/s1
InChIKeyMMKKVWWQZGZPOZ-LPEHRKFASA-N
MW211.26 g/mol
LogP0.67
Rot. Bonds5

About (3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid

(3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid (PubChem CID 58667236) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name(3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid
PubChem CID58667236
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid
SMILESN[C@@H](C[C@H]1C=CC=CC1)[C@H](O)CC(=O)O
InChIInChI=1S/C11H17NO3/c12-9(10(13)7-11(14)15)6-8-4-2-1-3-5-8/h1-4,8-10,13H,5-7,12H2,(H,14,15)/t8-,9-,10+/m0/s1
InChIKeyMMKKVWWQZGZPOZ-LPEHRKFASA-N
XLogP0.67
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid with MolForge

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Related Compounds

1-cyclohexa-2,4-dien-1-ylpropan-2-amine;methanamine
CID 153348413
2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one
CID 71273050
(3S,4S)-4-amino-3-hydroxyheptanoic acid
CID 14753776
3-cyclohexa-2,4-dien-1-yl-2-methylpropan-1-amine
CID 142554560
4-cyclohexa-2,4-dien-1-ylbutanamide
CID 138478327
3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid
CID 145086383
2-(2-cyclohexa-2,4-dien-1-ylethoxycarbonylamino)acetic acid
CID 155421092
(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
CID 157049939
1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one
CID 12828212
cyclohexa-2,4-dien-1-ylmethanesulfonyl chloride
CID 55279350
5-(cyclohexa-2,4-dien-1-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 22406354
sodium (3S,4S)-4-amino-3-hydroxyheptanoic acid
CID 175692011

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid?
The IUPAC name of (3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid (CID 58667236) is (3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid.
What is the SMILES notation for (3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid?
The canonical SMILES for (3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid is N[C@@H](C[C@H]1C=CC=CC1)[C@H](O)CC(=O)O.
What is the InChIKey of (3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid?
The InChIKey is MMKKVWWQZGZPOZ-LPEHRKFASA-N. The full InChI is InChI=1S/C11H17NO3/c12-9(10(13)7-11(14)15)6-8-4-2-1-3-5-8/h1-4,8-10,13H,5-7,12H2,(H,14,15)/t8-,9-,10+/m0/s1.
What are the key properties of (3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid?
(3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid has a molecular weight of 211.26 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid is sourced from PubChem (CID 58667236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).