(2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid

C16H22N2O6 — CID 68572633

IUPAC(2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid
SMILESCC(C)(C)C(=O)Nc1cccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)c1
InChIInChI=1S/C16H22N2O6/c1-16(2,3)15(23)18-10-6-4-5-9(7-10)8-24-12(14(21)22)11(17)13(19)20/h4-7,11-12H,8,17H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)/t11-,12-/m0/s1
InChIKeyNKPKFWGVZPCDHI-RYUDHWBXSA-N
MW338.36 g/mol
LogP1.05
Rot. Bonds7

About (2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid

(2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid (PubChem CID 68572633) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid
PubChem CID68572633
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name(2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid
SMILESCC(C)(C)C(=O)Nc1cccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)c1
InChIInChI=1S/C16H22N2O6/c1-16(2,3)15(23)18-10-6-4-5-9(7-10)8-24-12(14(21)22)11(17)13(19)20/h4-7,11-12H,8,17H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)/t11-,12-/m0/s1
InChIKeyNKPKFWGVZPCDHI-RYUDHWBXSA-N
XLogP1.05
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid with MolForge

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Related Compounds

(2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid
CID 11352126
(2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid
CID 132820245
2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434
2-amino-2-phenyl-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]propanamide
CID 120590524
3-amino-N-[3-(methoxymethyl)phenyl]-2,2,3-trimethylbutanamide
CID 65264450
2-amino-N-[3-(methoxymethyl)phenyl]-2-methylbutanamide
CID 79796724
(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid
CID 58913181
(2R)-2-amino-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 119306295
2-amino-N-[3-(2,2-dimethylpropanoylamino)phenyl]-3-methylbutanamide
CID 61252448
2-amino-3-methyl-N-[3-(propan-2-yloxymethyl)phenyl]pentanamide
CID 119753959
(2S,3S)-2-amino-3-[[3-[2-(trifluoromethyl)benzoyl]phenyl]methoxy]butanedioic acid
CID 166419418
ethyl N-[3-(2,2-dimethylpropanoylamino)phenyl]carbamate
CID 60723628

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid?
The IUPAC name of (2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid (CID 68572633) is (2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid?
The canonical SMILES for (2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid is CC(C)(C)C(=O)Nc1cccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid?
The InChIKey is NKPKFWGVZPCDHI-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-16(2,3)15(23)18-10-6-4-5-9(7-10)8-24-12(14(21)22)11(17)13(19)20/h4-7,11-12H,8,17H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid?
(2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid has a molecular weight of 338.36 g/mol, XLogP of 1.05, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid is sourced from PubChem (CID 68572633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).