(2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid

C17H25NO5 — CID 102156457

IUPAC(2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid
SMILESCCCCCC[C@@](CO)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO5/c1-2-3-4-8-11-17(13-19,15(20)21)18-16(22)23-12-14-9-6-5-7-10-14/h5-7,9-10,19H,2-4,8,11-13H2,1H3,(H,18,22)(H,20,21)/t17-/m0/s1
InChIKeyLSCVDKMZKLGPGD-KRWDZBQOSA-N
MW323.39 g/mol
LogP2.70
Rot. Bonds10

About (2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid

(2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid (PubChem CID 102156457) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid
PubChem CID102156457
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name(2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid
SMILESCCCCCC[C@@](CO)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO5/c1-2-3-4-8-11-17(13-19,15(20)21)18-16(22)23-12-14-9-6-5-7-10-14/h5-7,9-10,19H,2-4,8,11-13H2,1H3,(H,18,22)(H,20,21)/t17-/m0/s1
InChIKeyLSCVDKMZKLGPGD-KRWDZBQOSA-N
XLogP2.70
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate
CID 102156455
methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669
6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 10812933
benzyl N-(1-cyano-1-hydroxyhexyl)carbamate
CID 142640819
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
2-methyl-2-phenylmethoxycarbonylundecanoic acid
CID 150503047
benzyl acetate;dodecane
CID 138609592
(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 146168448
2-anilino-2-decyltridecanoic acid
CID 139977207
benzyl N-(2-benzyl-1,3-dihydroxypropan-2-yl)carbamate
CID 102156454
benzyl heptadecanoate
CID 522569

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid?
The IUPAC name of (2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid (CID 102156457) is (2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid?
The canonical SMILES for (2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid is CCCCCC[C@@](CO)(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid?
The InChIKey is LSCVDKMZKLGPGD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25NO5/c1-2-3-4-8-11-17(13-19,15(20)21)18-16(22)23-12-14-9-6-5-7-10-14/h5-7,9-10,19H,2-4,8,11-13H2,1H3,(H,18,22)(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid?
(2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid has a molecular weight of 323.39 g/mol, XLogP of 2.70, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid is sourced from PubChem (CID 102156457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).