(2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C24H32N2O6 — CID 170945967

IUPAC(2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCOc1cccc(COc2ccccc2CNCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C24H32N2O6/c1-24(2,3)32-23(29)26-20(22(27)28)12-13-25-15-18-9-5-6-11-21(18)31-16-17-8-7-10-19(14-17)30-4/h5-11,14,20,25H,12-13,15-16H2,1-4H3,(H,26,29)(H,27,28)/t20-/m0/s1
InChIKeyNJOXTRKOUNCSEP-FQEVSTJZSA-N
MW444.53 g/mol
LogP3.73
Rot. Bonds11

About (2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 170945967) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID170945967
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Name(2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCOc1cccc(COc2ccccc2CNCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C24H32N2O6/c1-24(2,3)32-23(29)26-20(22(27)28)12-13-25-15-18-9-5-6-11-21(18)31-16-17-8-7-10-19(14-17)30-4/h5-11,14,20,25H,12-13,15-16H2,1-4H3,(H,26,29)(H,27,28)/t20-/m0/s1
InChIKeyNJOXTRKOUNCSEP-FQEVSTJZSA-N
XLogP3.73
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

(2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170945961
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 154815446
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738
(2S)-3-[3-(4-methoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815453
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenoxypentanoic acid
CID 10086647
tert-butyl N-[(2R)-1-[(3-methoxyphenyl)methoxy]propan-2-yl]carbamate
CID 71077122
(2R)-3-[(2-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69276432
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-phenylmethoxy-3-(trideuteriomethoxy)phenyl]propanoic acid
CID 11069497

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 170945967) is (2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is COc1cccc(COc2ccccc2CNCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is NJOXTRKOUNCSEP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-24(2,3)32-23(29)26-20(22(27)28)12-13-25-15-18-9-5-6-11-21(18)31-16-17-8-7-10-19(14-17)30-4/h5-11,14,20,25H,12-13,15-16H2,1-4H3,(H,26,29)(H,27,28)/t20-/m0/s1.
What are the key properties of (2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 444.53 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 170945967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).