(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid

C20H31NO6 — CID 59347976

IUPAC(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(OCOCc1ccccc1)C(=O)O
InChIInChI=1S/C20H31NO6/c1-14(2)11-16(21-19(24)27-20(3,4)5)17(18(22)23)26-13-25-12-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3,(H,21,24)(H,22,23)/t16-,17?/m0/s1
InChIKeyVJFZJMDHWBUFAF-BHWOMJMDSA-N
MW381.47 g/mol
LogP3.57
Rot. Bonds10

About (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid

(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid (PubChem CID 59347976) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid
PubChem CID59347976
Molecular FormulaC20H31NO6
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(OCOCc1ccccc1)C(=O)O
InChIInChI=1S/C20H31NO6/c1-14(2)11-16(21-19(24)27-20(3,4)5)17(18(22)23)26-13-25-12-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3,(H,21,24)(H,22,23)/t16-,17?/m0/s1
InChIKeyVJFZJMDHWBUFAF-BHWOMJMDSA-N
XLogP3.57
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70496555
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 138971516
tert-butyl N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate
CID 102008940
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid
CID 57287716
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride
CID 118069123
tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7302473

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid (CID 59347976) is (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(OCOCc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid?
The InChIKey is VJFZJMDHWBUFAF-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H31NO6/c1-14(2)11-16(21-19(24)27-20(3,4)5)17(18(22)23)26-13-25-12-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3,(H,21,24)(H,22,23)/t16-,17?/m0/s1.
What are the key properties of (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid?
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid has a molecular weight of 381.47 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid is sourced from PubChem (CID 59347976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).