(2S)-6-amino-2-[(4-diethoxyphosphoryloxyphenyl)methoxycarbonylamino]hexanoic acid;oxolane

C22H37N2O9P — CID 175552670

IUPAC(2S)-6-amino-2-[(4-diethoxyphosphoryloxyphenyl)methoxycarbonylamino]hexanoic acid;oxolane
SMILESC1CCOC1.CCOP(=O)(OCC)Oc1ccc(COC(=O)N[C@@H](CCCCN)C(=O)O)cc1
InChIInChI=1S/C18H29N2O8P.C4H8O/c1-3-26-29(24,27-4-2)28-15-10-8-14(9-11-15)13-25-18(23)20-16(17(21)22)7-5-6-12-19;1-2-4-5-3-1/h8-11,16H,3-7,12-13,19H2,1-2H3,(H,20,23)(H,21,22);1-4H2/t16-;/m0./s1
InChIKeyLXGYDSJOVQBMCC-NTISSMGPSA-N
MW504.52 g/mol
LogP3.85
Rot. Bonds14

About (2S)-6-amino-2-[(4-diethoxyphosphoryloxyphenyl)methoxycarbonylamino]hexanoic acid;oxolane

(2S)-6-amino-2-[(4-diethoxyphosphoryloxyphenyl)methoxycarbonylamino]hexanoic acid;oxolane (PubChem CID 175552670) has the molecular formula C22H37N2O9P and a molecular weight of 504.52 g/mol. Its IUPAC name is (2S)-6-amino-2-[(4-diethoxyphosphoryloxyphenyl)methoxycarbonylamino]hexanoic acid;oxolane.

Molecular Properties

Compound Name(2S)-6-amino-2-[(4-diethoxyphosphoryloxyphenyl)methoxycarbonylamino]hexanoic acid;oxolane
PubChem CID175552670
Molecular FormulaC22H37N2O9P
Molecular Weight504.52 g/mol
Exact Mass504.22
IUPAC Name(2S)-6-amino-2-[(4-diethoxyphosphoryloxyphenyl)methoxycarbonylamino]hexanoic acid;oxolane
SMILESC1CCOC1.CCOP(=O)(OCC)Oc1ccc(COC(=O)N[C@@H](CCCCN)C(=O)O)cc1
InChIInChI=1S/C18H29N2O8P.C4H8O/c1-3-26-29(24,27-4-2)28-15-10-8-14(9-11-15)13-25-18(23)20-16(17(21)22)7-5-6-12-19;1-2-4-5-3-1/h8-11,16H,3-7,12-13,19H2,1-2H3,(H,20,23)(H,21,22);1-4H2/t16-;/m0./s1
InChIKeyLXGYDSJOVQBMCC-NTISSMGPSA-N
XLogP3.85
TPSA155.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
(2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90003884
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
(4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate
CID 131976846
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
(2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 102436642
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(4-diethoxyphosphoryloxyphenyl)methoxycarbonylamino]hexanoic acid;oxolane?
The IUPAC name of (2S)-6-amino-2-[(4-diethoxyphosphoryloxyphenyl)methoxycarbonylamino]hexanoic acid;oxolane (CID 175552670) is (2S)-6-amino-2-[(4-diethoxyphosphoryloxyphenyl)methoxycarbonylamino]hexanoic acid;oxolane.
What is the SMILES notation for (2S)-6-amino-2-[(4-diethoxyphosphoryloxyphenyl)methoxycarbonylamino]hexanoic acid;oxolane?
The canonical SMILES for (2S)-6-amino-2-[(4-diethoxyphosphoryloxyphenyl)methoxycarbonylamino]hexanoic acid;oxolane is C1CCOC1.CCOP(=O)(OCC)Oc1ccc(COC(=O)N[C@@H](CCCCN)C(=O)O)cc1.
What is the InChIKey of (2S)-6-amino-2-[(4-diethoxyphosphoryloxyphenyl)methoxycarbonylamino]hexanoic acid;oxolane?
The InChIKey is LXGYDSJOVQBMCC-NTISSMGPSA-N. The full InChI is InChI=1S/C18H29N2O8P.C4H8O/c1-3-26-29(24,27-4-2)28-15-10-8-14(9-11-15)13-25-18(23)20-16(17(21)22)7-5-6-12-19;1-2-4-5-3-1/h8-11,16H,3-7,12-13,19H2,1-2H3,(H,20,23)(H,21,22);1-4H2/t16-;/m0./s1.
What are the key properties of (2S)-6-amino-2-[(4-diethoxyphosphoryloxyphenyl)methoxycarbonylamino]hexanoic acid;oxolane?
(2S)-6-amino-2-[(4-diethoxyphosphoryloxyphenyl)methoxycarbonylamino]hexanoic acid;oxolane has a molecular weight of 504.52 g/mol, XLogP of 3.85, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(4-diethoxyphosphoryloxyphenyl)methoxycarbonylamino]hexanoic acid;oxolane is sourced from PubChem (CID 175552670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).