(2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate

C19H28N2O6 — CID 54361145

IUPAC(2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)OC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O6/c1-19(2,3)27-18(24)26-16(22)15(11-7-8-12-20)21-17(23)25-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13,20H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyUMOYKJMHIRRPAB-HNNXBMFYSA-N
MW380.44 g/mol
LogP2.89
Rot. Bonds8

About (2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate

(2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 54361145) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID54361145
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)OC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O6/c1-19(2,3)27-18(24)26-16(22)15(11-7-8-12-20)21-17(23)25-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13,20H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyUMOYKJMHIRRPAB-HNNXBMFYSA-N
XLogP2.89
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate (CID 54361145) is (2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate is CC(C)(C)OC(=O)OC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is UMOYKJMHIRRPAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-19(2,3)27-18(24)26-16(22)15(11-7-8-12-20)21-17(23)25-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13,20H2,1-3H3,(H,21,23)/t15-/m0/s1.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
(2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 380.44 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 54361145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).