(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid

C14H22N2O5 — CID 138546161

IUPAC(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid
SMILESC=C[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(=C)C)C(=O)O
InChIInChI=1S/C14H22N2O5/c1-7-9(12(18)19)15-11(17)10(8(2)3)16-13(20)21-14(4,5)6/h7,9-10H,1-2H2,3-6H3,(H,15,17)(H,16,20)(H,18,19)/t9-,10+/m0/s1
InChIKeyMBZUWICLDBIRFG-VHSXEESVSA-N
MW298.34 g/mol
LogP1.21
Rot. Bonds6

About (2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid

(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid (PubChem CID 138546161) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid
PubChem CID138546161
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid
SMILESC=C[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(=C)C)C(=O)O
InChIInChI=1S/C14H22N2O5/c1-7-9(12(18)19)15-11(17)10(8(2)3)16-13(20)21-14(4,5)6/h7,9-10H,1-2H2,3-6H3,(H,15,17)(H,16,20)(H,18,19)/t9-,10+/m0/s1
InChIKeyMBZUWICLDBIRFG-VHSXEESVSA-N
XLogP1.21
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(methoxycarbonylamino)but-3-enoic acid
CID 14135910
(2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 146999621
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 10443257
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 4712492
(2S)-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 125449258
tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate
CID 123936360
tert-butyl N-(4,4-dimethylpent-1-en-3-yl)carbamate
CID 101062005
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
CID 18341300
tert-butyl N-(5-oxopent-1-en-3-yl)carbamate
CID 87517564
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid?
The IUPAC name of (2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid (CID 138546161) is (2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid?
The canonical SMILES for (2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid is C=C[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(=C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid?
The InChIKey is MBZUWICLDBIRFG-VHSXEESVSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-7-9(12(18)19)15-11(17)10(8(2)3)16-13(20)21-14(4,5)6/h7,9-10H,1-2H2,3-6H3,(H,15,17)(H,16,20)(H,18,19)/t9-,10+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid?
(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid has a molecular weight of 298.34 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid is sourced from PubChem (CID 138546161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).