[(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

C12H22N2O3 — CID 88898905

IUPAC[(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESC=CC[C@@H](CC)NC(=O)[C@@H](NC(=O)O)C(C)C
InChIInChI=1S/C12H22N2O3/c1-5-7-9(6-2)13-11(15)10(8(3)4)14-12(16)17/h5,8-10,14H,1,6-7H2,2-4H3,(H,13,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyMKZZOVRSRGLFPA-ZJUUUORDSA-N
MW242.32 g/mol
LogP1.75
Rot. Bonds7

About [(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 88898905) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID88898905
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name[(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESC=CC[C@@H](CC)NC(=O)[C@@H](NC(=O)O)C(C)C
InChIInChI=1S/C12H22N2O3/c1-5-7-9(6-2)13-11(15)10(8(3)4)14-12(16)17/h5,8-10,14H,1,6-7H2,2-4H3,(H,13,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyMKZZOVRSRGLFPA-ZJUUUORDSA-N
XLogP1.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 88898905) is [(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is C=CC[C@@H](CC)NC(=O)[C@@H](NC(=O)O)C(C)C.
What is the InChIKey of [(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is MKZZOVRSRGLFPA-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-7-9(6-2)13-11(15)10(8(3)4)14-12(16)17/h5,8-10,14H,1,6-7H2,2-4H3,(H,13,15)(H,16,17)/t9-,10+/m1/s1.
What are the key properties of [(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 242.32 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 88898905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).