[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid

C8H14N2O3 — CID 87757841

IUPAC[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)[C@@H](CC)C(N)=O
InChIInChI=1S/C8H14N2O3/c1-3-5-10(8(12)13)6(4-2)7(9)11/h3,6H,1,4-5H2,2H3,(H2,9,11)(H,12,13)/t6-/m0/s1
InChIKeyBJWLJZJAJDYFRM-LURJTMIESA-N
MW186.21 g/mol
LogP0.42
Rot. Bonds5

About [(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid

[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid (PubChem CID 87757841) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid
PubChem CID87757841
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)[C@@H](CC)C(N)=O
InChIInChI=1S/C8H14N2O3/c1-3-5-10(8(12)13)6(4-2)7(9)11/h3,6H,1,4-5H2,2H3,(H2,9,11)(H,12,13)/t6-/m0/s1
InChIKeyBJWLJZJAJDYFRM-LURJTMIESA-N
XLogP0.42
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-aminopropan-2-yl(prop-2-enyl)carbamic acid
CID 122620115
[[carboxy(prop-2-enyl)amino]-methylsulfanylmethyl]-prop-2-enylcarbamic acid
CID 155023973
propan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate
CID 84572941
2-[bis(prop-2-enyl)amino]propanamide
CID 82040435
1-phenylethyl(prop-2-enyl)carbamic acid
CID 57372880
3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid
CID 62900252
N,N-bis(prop-2-enyl)prop-2-en-1-amine;carbonic acid
CID 173029925
2-[(1-amino-1-oxopropan-2-yl)-prop-2-enylamino]acetic acid
CID 79276754
2-[ethyl(2-hydroxyethyl)amino]butanamide
CID 62900659
2-[2-methylpentan-3-yl(prop-2-enyl)amino]acetic acid
CID 79285638
2-[cyanomethyl(methyl)amino]butanamide
CID 62900421
2-[(1-amino-1-oxobutan-2-yl)-tert-butylamino]acetic acid
CID 79268327

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid?
The IUPAC name of [(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid (CID 87757841) is [(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid.
What is the SMILES notation for [(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid?
The canonical SMILES for [(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid is C=CCN(C(=O)O)[C@@H](CC)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid?
The InChIKey is BJWLJZJAJDYFRM-LURJTMIESA-N. The full InChI is InChI=1S/C8H14N2O3/c1-3-5-10(8(12)13)6(4-2)7(9)11/h3,6H,1,4-5H2,2H3,(H2,9,11)(H,12,13)/t6-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid?
[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid has a molecular weight of 186.21 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid is sourced from PubChem (CID 87757841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).