(2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid

C19H28N2O8 — CID 139329206

IUPAC(2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid
SMILESO=C(NCCCC[C@H](NCC1(O)OCC(O)C1O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H28N2O8/c22-15-11-29-19(27,16(15)23)12-21-14(17(24)25)8-4-5-9-20-18(26)28-10-13-6-2-1-3-7-13/h1-3,6-7,14-16,21-23,27H,4-5,8-12H2,(H,20,26)(H,24,25)/t14-,15?,16?,19?/m0/s1
InChIKeyPSRDVSHXPMBMTA-DKWICNMVSA-N
MW412.44 g/mol
LogP-0.43
Rot. Bonds11

About (2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid

(2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid (PubChem CID 139329206) has the molecular formula C19H28N2O8 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid
PubChem CID139329206
Molecular FormulaC19H28N2O8
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name(2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid
SMILESO=C(NCCCC[C@H](NCC1(O)OCC(O)C1O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H28N2O8/c22-15-11-29-19(27,16(15)23)12-21-14(17(24)25)8-4-5-9-20-18(26)28-10-13-6-2-1-3-7-13/h1-3,6-7,14-16,21-23,27H,4-5,8-12H2,(H,20,26)(H,24,25)/t14-,15?,16?,19?/m0/s1
InChIKeyPSRDVSHXPMBMTA-DKWICNMVSA-N
XLogP-0.43
TPSA157.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 5-0.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid
CID 139581808
2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13341253
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 54501952
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid?
The IUPAC name of (2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid (CID 139329206) is (2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid?
The canonical SMILES for (2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid is O=C(NCCCC[C@H](NCC1(O)OCC(O)C1O)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid?
The InChIKey is PSRDVSHXPMBMTA-DKWICNMVSA-N. The full InChI is InChI=1S/C19H28N2O8/c22-15-11-29-19(27,16(15)23)12-21-14(17(24)25)8-4-5-9-20-18(26)28-10-13-6-2-1-3-7-13/h1-3,6-7,14-16,21-23,27H,4-5,8-12H2,(H,20,26)(H,24,25)/t14-,15?,16?,19?/m0/s1.
What are the key properties of (2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid?
(2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid has a molecular weight of 412.44 g/mol, XLogP of -0.43, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid is sourced from PubChem (CID 139329206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).