(2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid

C9H15NO4 — CID 167742277

IUPAC(2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid
SMILESC=CCOC(=O)NC[C@@H](CC)C(=O)O
InChIInChI=1S/C9H15NO4/c1-3-5-14-9(13)10-6-7(4-2)8(11)12/h3,7H,1,4-6H2,2H3,(H,10,13)(H,11,12)/t7-/m1/s1
InChIKeyZSIITHVLPZKGGS-SSDOTTSWSA-N
MW201.22 g/mol
LogP1.01
Rot. Bonds6

About (2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid

(2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid (PubChem CID 167742277) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid
PubChem CID167742277
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid
SMILESC=CCOC(=O)NC[C@@H](CC)C(=O)O
InChIInChI=1S/C9H15NO4/c1-3-5-14-9(13)10-6-7(4-2)8(11)12/h3,7H,1,4-6H2,2H3,(H,10,13)(H,11,12)/t7-/m1/s1
InChIKeyZSIITHVLPZKGGS-SSDOTTSWSA-N
XLogP1.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropoxycarbonylamino)methyl]butanoic acid
CID 65223783
3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid
CID 65220019
prop-2-enyl N-(2-aminopropyl)carbamate
CID 11321103
prop-2-enyl N-[3-(methylcarbamoyl)pentyl]carbamate
CID 161020444
2-[[[(2R)-2-aminopropanoyl]amino]methyl]butanoic acid
CID 65224335
ethyl N-[(2R)-2-hydroxyhex-5-enyl]carbamate
CID 90216301
2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-(prop-2-enoxycarbonylamino)butanoic acid
CID 167723316
2-[(2-aminobutanoylamino)methyl]butanoic acid
CID 65224441
2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid
CID 65224036
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]hex-5-enoic acid
CID 178201093
(3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid
CID 166000578
2-[[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]methyl]butanoic acid
CID 65221246

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid?
The IUPAC name of (2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid (CID 167742277) is (2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid.
What is the SMILES notation for (2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid?
The canonical SMILES for (2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid is C=CCOC(=O)NC[C@@H](CC)C(=O)O.
What is the InChIKey of (2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid?
The InChIKey is ZSIITHVLPZKGGS-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-5-14-9(13)10-6-7(4-2)8(11)12/h3,7H,1,4-6H2,2H3,(H,10,13)(H,11,12)/t7-/m1/s1.
What are the key properties of (2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid?
(2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid has a molecular weight of 201.22 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid is sourced from PubChem (CID 167742277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).