(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid

C16H26N2O5 — CID 86663654

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid
SMILESC#CCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H26N2O5/c1-5-6-10-13(19)17-11-8-7-9-12(14(20)21)18-15(22)23-16(2,3)4/h1,12H,6-11H2,2-4H3,(H,17,19)(H,18,22)(H,20,21)/t12-/m0/s1
InChIKeyBTINZFUCIRUSOJ-LBPRGKRZSA-N
MW326.39 g/mol
LogP1.66
Rot. Bonds9

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid (PubChem CID 86663654) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid
PubChem CID86663654
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid
SMILESC#CCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H26N2O5/c1-5-6-10-13(19)17-11-8-7-9-12(14(20)21)18-15(22)23-16(2,3)4/h1,12H,6-11H2,2-4H3,(H,17,19)(H,18,22)(H,20,21)/t12-/m0/s1
InChIKeyBTINZFUCIRUSOJ-LBPRGKRZSA-N
XLogP1.66
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid
CID 59287676
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
CID 58528233
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoylamino]hexanoic acid
CID 74223847
2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 159163221
CID 163724094
CID 163724094
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
CID 86044187
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 87085942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid (CID 86663654) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid is C#CCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid?
The InChIKey is BTINZFUCIRUSOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-5-6-10-13(19)17-11-8-7-9-12(14(20)21)18-15(22)23-16(2,3)4/h1,12H,6-11H2,2-4H3,(H,17,19)(H,18,22)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid has a molecular weight of 326.39 g/mol, XLogP of 1.66, 9 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]-6-(pent-4-ynoylamino)hexanoic acid is sourced from PubChem (CID 86663654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).