(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C16H21NO6 — CID 10903400

IUPAC(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-14(20)12(9-13(18)19)17-15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKeyDCRXXPBUFHOMPN-LBPRGKRZSA-N
MW323.34 g/mol
LogP2.10
Rot. Bonds6

About (3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 10903400) has the molecular formula C16H21NO6 and a molecular weight of 323.34 g/mol. Its IUPAC name is (3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID10903400
Molecular FormulaC16H21NO6
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-14(20)12(9-13(18)19)17-15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKeyDCRXXPBUFHOMPN-LBPRGKRZSA-N
XLogP2.10
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368
tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 67681906
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
(5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 154009014
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
benzyl N-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamate
CID 71436679

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 10903400) is (3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is CC(C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is DCRXXPBUFHOMPN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO6/c1-16(2,3)23-14(20)12(9-13(18)19)17-15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m0/s1.
What are the key properties of (3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 323.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 10903400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).