(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid

C11H17NO4 — CID 147861674

IUPAC(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid
SMILESC#CC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-6-7-8(9(13)14)12(5)10(15)16-11(2,3)4/h1,8H,7H2,2-5H3,(H,13,14)/t8-/m0/s1
InChIKeyHWVFNRUYEAISMD-QMMMGPOBSA-N
MW227.26 g/mol
LogP1.33
Rot. Bonds3

About (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid

(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid (PubChem CID 147861674) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid
PubChem CID147861674
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid
SMILESC#CC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-6-7-8(9(13)14)12(5)10(15)16-11(2,3)4/h1,8H,7H2,2-5H3,(H,13,14)/t8-/m0/s1
InChIKeyHWVFNRUYEAISMD-QMMMGPOBSA-N
XLogP1.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
CID 130630611
(2R)-4-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124709937
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
(2S)-4-bromo-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 174175672
5-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 174175682
(2S,4S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 10467743
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid
CID 7075430
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid
CID 21476315
3-cyclobutyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 116861122

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid?
The IUPAC name of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid (CID 147861674) is (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid.
What is the SMILES notation for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid?
The canonical SMILES for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid is C#CC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid?
The InChIKey is HWVFNRUYEAISMD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17NO4/c1-6-7-8(9(13)14)12(5)10(15)16-11(2,3)4/h1,8H,7H2,2-5H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid?
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid has a molecular weight of 227.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid is sourced from PubChem (CID 147861674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).