(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid

C18H26N2O6 — CID 10981399

IUPAC(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)Oc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O6/c1-18(2,3)26-16(23)19-12-8-7-11-14(15(21)22)20-17(24)25-13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/t14-/m0/s1
InChIKeySCJORDKRSOSBJW-AWEZNQCLSA-N
MW366.41 g/mol
LogP2.92
Rot. Bonds8

About (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid

(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid (PubChem CID 10981399) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
PubChem CID10981399
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)Oc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O6/c1-18(2,3)26-16(23)19-12-8-7-11-14(15(21)22)20-17(24)25-13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/t14-/m0/s1
InChIKeySCJORDKRSOSBJW-AWEZNQCLSA-N
XLogP2.92
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate
CID 170414673
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenoxypentanoic acid
CID 10086647
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
(2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 7269325
(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-methylpropan-2-amine
CID 90474188
(2R)-5-amino-2-(phenoxycarbonylamino)pentanoic acid
CID 57295960
2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340
benzyl N-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 158091966
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 77431672

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid (CID 10981399) is (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)Oc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid?
The InChIKey is SCJORDKRSOSBJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-18(2,3)26-16(23)19-12-8-7-11-14(15(21)22)20-17(24)25-13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid?
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid has a molecular weight of 366.41 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 10981399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).