(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

C19H29NO5 — CID 170896828

IUPAC(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C19H29NO5/c1-18(2,3)24-15-9-7-13(8-10-15)11-14(16(21)22)12-20-17(23)25-19(4,5)6/h7-10,14H,11-12H2,1-6H3,(H,20,23)(H,21,22)/t14-/m0/s1
InChIKeyMWSQHGBEVFUHHR-AWEZNQCLSA-N
MW351.44 g/mol
LogP3.63
Rot. Bonds6

About (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (PubChem CID 170896828) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
PubChem CID170896828
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C19H29NO5/c1-18(2,3)24-15-9-7-13(8-10-15)11-14(16(21)22)12-20-17(23)25-19(4,5)6/h7-10,14H,11-12H2,1-6H3,(H,20,23)(H,21,22)/t14-/m0/s1
InChIKeyMWSQHGBEVFUHHR-AWEZNQCLSA-N
XLogP3.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
(2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15384254
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738
2-(methoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 174445019
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid
CID 170899853
tert-butyl N-(2-benzyl-3-oxohexyl)carbamate
CID 11208944
2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156757857
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 174463288
(2S)-2-(ethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 142706583
tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
CID 174641780

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (CID 170896828) is (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is CC(C)(C)OC(=O)NC[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The InChIKey is MWSQHGBEVFUHHR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29NO5/c1-18(2,3)24-15-9-7-13(8-10-15)11-14(16(21)22)12-20-17(23)25-19(4,5)6/h7-10,14H,11-12H2,1-6H3,(H,20,23)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 351.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 170896828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).