(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C13H23N2O5- — CID 7019609

IUPAC(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C13H24N2O5/c1-9(16)15-10(11(17)18)7-5-6-8-14-12(19)20-13(2,3)4/h10H,5-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/p-1/t10-/m0/s1
InChIKeyNZAMQYCOJSWUAO-JTQLQIEISA-M
MW287.34 g/mol
LogP-0.06
Rot. Bonds7

About (2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 7019609) has the molecular formula C13H23N2O5- and a molecular weight of 287.34 g/mol. Its IUPAC name is (2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID7019609
Molecular FormulaC13H23N2O5-
Molecular Weight287.34 g/mol
Exact Mass287.16
IUPAC Name(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C13H24N2O5/c1-9(16)15-10(11(17)18)7-5-6-8-14-12(19)20-13(2,3)4/h10H,5-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/p-1/t10-/m0/s1
InChIKeyNZAMQYCOJSWUAO-JTQLQIEISA-M
XLogP-0.06
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate
CID 87998149
2,6-diacetamidohexanoate
CID 78438708
tert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate
CID 58480322
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 59548988
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate
CID 168910124
2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340
tert-butyl N-[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-sulfanylidenehexan-2-yl]carbamate
CID 87186009
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of (2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 7019609) is (2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for (2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for (2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)[O-].
What is the InChIKey of (2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is NZAMQYCOJSWUAO-JTQLQIEISA-M. The full InChI is InChI=1S/C13H24N2O5/c1-9(16)15-10(11(17)18)7-5-6-8-14-12(19)20-13(2,3)4/h10H,5-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/p-1/t10-/m0/s1.
What are the key properties of (2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 287.34 g/mol, XLogP of -0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 7019609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).