2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate

C24H30N2O7 — CID 166903583

IUPAC2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
SMILESO=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCO)OCc1ccccc1
InChIInChI=1S/C24H30N2O7/c27-15-16-31-22(28)21(26-24(30)33-18-20-11-5-2-6-12-20)13-7-8-14-25-23(29)32-17-19-9-3-1-4-10-19/h1-6,9-12,21,27H,7-8,13-18H2,(H,25,29)(H,26,30)/t21-/m0/s1
InChIKeyRJVYMXPGAYGHGL-NRFANRHFSA-N
MW458.51 g/mol
LogP2.91
Rot. Bonds13

About 2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate

2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate (PubChem CID 166903583) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
PubChem CID166903583
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
SMILESO=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCO)OCc1ccccc1
InChIInChI=1S/C24H30N2O7/c27-15-16-31-22(28)21(26-24(30)33-18-20-11-5-2-6-12-20)13-7-8-14-25-23(29)32-17-19-9-3-1-4-10-19/h1-6,9-12,21,27H,7-8,13-18H2,(H,25,29)(H,26,30)/t21-/m0/s1
InChIKeyRJVYMXPGAYGHGL-NRFANRHFSA-N
XLogP2.91
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate
CID 6733670
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid
CID 166903633
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of 2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate (CID 166903583) is 2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for 2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for 2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate is O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCO)OCc1ccccc1.
What is the InChIKey of 2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is RJVYMXPGAYGHGL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N2O7/c27-15-16-31-22(28)21(26-24(30)33-18-20-11-5-2-6-12-20)13-7-8-14-25-23(29)32-17-19-9-3-1-4-10-19/h1-6,9-12,21,27H,7-8,13-18H2,(H,25,29)(H,26,30)/t21-/m0/s1.
What are the key properties of 2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate?
2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 458.51 g/mol, XLogP of 2.91, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 166903583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).