(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid

C12H19NO4 — CID 172868545

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid
SMILESCC#CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H19NO4/c1-5-6-7-8-9(10(14)15)13-11(16)17-12(2,3)4/h9H,7-8H2,1-4H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyRTYQTTRWKDSFCX-VIFPVBQESA-N
MW241.29 g/mol
LogP1.77
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid (PubChem CID 172868545) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid
PubChem CID172868545
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid
SMILESCC#CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H19NO4/c1-5-6-7-8-9(10(14)15)13-11(16)17-12(2,3)4/h9H,7-8H2,1-4H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyRTYQTTRWKDSFCX-VIFPVBQESA-N
XLogP1.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.77
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,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
CID 10692349
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-3-ynylpentanedioate
CID 11473300
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid
CID 101154656
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
CID 167726879
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid (CID 172868545) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid is CC#CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid?
The InChIKey is RTYQTTRWKDSFCX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-6-7-8-9(10(14)15)13-11(16)17-12(2,3)4/h9H,7-8H2,1-4H3,(H,13,16)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid is sourced from PubChem (CID 172868545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).