(2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid

C14H23N3O4 — CID 103994434

IUPAC(2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O
InChIInChI=1S/C14H23N3O4/c15-12(18)7-6-11(13(19)20)17-14(21)16-9-8-10-4-2-1-3-5-10/h4,11H,1-3,5-9H2,(H2,15,18)(H,19,20)(H2,16,17,21)/t11-/m0/s1
InChIKeyATOIDLVOYKVVKW-NSHDSACASA-N
MW297.36 g/mol
LogP0.89
Rot. Bonds8

About (2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid

(2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid (PubChem CID 103994434) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is (2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid
PubChem CID103994434
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name(2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O
InChIInChI=1S/C14H23N3O4/c15-12(18)7-6-11(13(19)20)17-14(21)16-9-8-10-4-2-1-3-5-10/h4,11H,1-3,5-9H2,(H2,15,18)(H,19,20)(H2,16,17,21)/t11-/m0/s1
InChIKeyATOIDLVOYKVVKW-NSHDSACASA-N
XLogP0.89
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 114009597
(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid
CID 107856061
(2S)-2-[2-(cyclopenten-1-yl)ethylcarbamoylamino]hexanoic acid
CID 114154430
(2S)-4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 107855990
(2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 107855964
(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 16682053
methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate
CID 3551359
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methylbutyl)urea
CID 110299684
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
(2R)-5-amino-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 107831193
5-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 106178518
5-amino-5-oxo-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]pentanoic acid
CID 103995632

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid (CID 103994434) is (2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid?
The InChIKey is ATOIDLVOYKVVKW-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N3O4/c15-12(18)7-6-11(13(19)20)17-14(21)16-9-8-10-4-2-1-3-5-10/h4,11H,1-3,5-9H2,(H2,15,18)(H,19,20)(H2,16,17,21)/t11-/m0/s1.
What are the key properties of (2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid?
(2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid has a molecular weight of 297.36 g/mol, XLogP of 0.89, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 103994434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).