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

C11H17NO4 — CID 87242771

IUPAC(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
SMILESC#CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H17NO4/c1-6-7-11(5,8(13)14)12-9(15)16-10(2,3)4/h1H,7H2,2-5H3,(H,12,15)(H,13,14)/t11-/m0/s1
InChIKeyRHJSEALENIKHQU-NSHDSACASA-N
MW227.26 g/mol
LogP1.38
Rot. Bonds3

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

(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid (PubChem CID 87242771) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
PubChem CID87242771
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
SMILESC#CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H17NO4/c1-6-7-11(5,8(13)14)12-9(15)16-10(2,3)4/h1H,7H2,2-5H3,(H,12,15)(H,13,14)/t11-/m0/s1
InChIKeyRHJSEALENIKHQU-NSHDSACASA-N
XLogP1.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 39870673
(2R)-4-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87361724
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 53398095
5-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10752948
2,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 59028266
(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 148575187
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
CID 51885237
3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 174941723
3-(4-hydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22630288
2-(methoxycarbonylamino)-2-methylbutanoic acid
CID 79792133
(3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 95897964
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid?
The IUPAC name of (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid (CID 87242771) is (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid.
What is the SMILES notation for (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid?
The canonical SMILES for (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid is C#CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid?
The InChIKey is RHJSEALENIKHQU-NSHDSACASA-N. The full InChI is InChI=1S/C11H17NO4/c1-6-7-11(5,8(13)14)12-9(15)16-10(2,3)4/h1H,7H2,2-5H3,(H,12,15)(H,13,14)/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid?
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid has a molecular weight of 227.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid is sourced from PubChem (CID 87242771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).