(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic acid

C11H20N2O4 — CID 10776685

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic acid
SMILESC=CCNC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-5-6-12-7-8(9(14)15)13-10(16)17-11(2,3)4/h5,8,12H,1,6-7H2,2-4H3,(H,13,16)(H,14,15)/t8-/m0/s1
InChIKeyRNFLOGZMOGZOCD-QMMMGPOBSA-N
MW244.29 g/mol
LogP0.74
Rot. Bonds6

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic acid (PubChem CID 10776685) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic acid
PubChem CID10776685
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic acid
SMILESC=CCNC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-5-6-12-7-8(9(14)15)13-10(16)17-11(2,3)4/h5,8,12H,1,6-7H2,2-4H3,(H,13,16)(H,14,15)/t8-/m0/s1
InChIKeyRNFLOGZMOGZOCD-QMMMGPOBSA-N
XLogP0.74
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid
CID 333461
3-Amino-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
CID 3297195
N-((1,1-Dimethylethoxy)carbonyl)-L-alanyl-L-alanine
CID 6992569
N-[N-Boc-D-alaninyl]-D-alanine
CID 86308274
(R)-3-acetamido-2-(tert-butoxycarbonylamino)propanoic acid
CID 45270113
3-Amino-N-(tert-butoxycarbonyl)-D-alanine
CID 7020984
2-(((Tert-butoxy)carbonyl)amino)-3-(dimethylamino)propanoic acid
CID 13850981
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(dimethylamino)propanoic acid
CID 17998956
3-{[(Tert-butoxy)carbonyl]amino}-2-(dimethylamino)propanoic acid
CID 137955337
Boc-Dap-OH
CID 2755946
Boc-D-N(allyl)Ala-Ala-OMe
CID 5471032
N-(tert-Butoxycarbonyl)-L-alanyl-L-alanyl-L-alanine
CID 14655139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic acid (CID 10776685) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic acid is C=CCNC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic acid?
The InChIKey is RNFLOGZMOGZOCD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-5-6-12-7-8(9(14)15)13-10(16)17-11(2,3)4/h5,8,12H,1,6-7H2,2-4H3,(H,13,16)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic acid is sourced from PubChem (CID 10776685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).