(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid

C18H25N3O7 — CID 58913181

IUPAC(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid
SMILESCCC(=O)NCCC(=O)Nc1cccc(CO[C@H](C(=O)O)[C@H](N)CC(=O)O)c1
InChIInChI=1S/C18H25N3O7/c1-2-14(22)20-7-6-15(23)21-12-5-3-4-11(8-12)10-28-17(18(26)27)13(19)9-16(24)25/h3-5,8,13,17H,2,6-7,9-10,19H2,1H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)/t13-,17+/m1/s1
InChIKeyNZUADPMSACKMDD-DYVFJYSZSA-N
MW395.41 g/mol
LogP0.31
Rot. Bonds12

About (2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid

(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid (PubChem CID 58913181) has the molecular formula C18H25N3O7 and a molecular weight of 395.41 g/mol. Its IUPAC name is (2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid.

Molecular Properties

Compound Name(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid
PubChem CID58913181
Molecular FormulaC18H25N3O7
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Name(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid
SMILESCCC(=O)NCCC(=O)Nc1cccc(CO[C@H](C(=O)O)[C@H](N)CC(=O)O)c1
InChIInChI=1S/C18H25N3O7/c1-2-14(22)20-7-6-15(23)21-12-5-3-4-11(8-12)10-28-17(18(26)27)13(19)9-16(24)25/h3-5,8,13,17H,2,6-7,9-10,19H2,1H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)/t13-,17+/m1/s1
InChIKeyNZUADPMSACKMDD-DYVFJYSZSA-N
XLogP0.31
TPSA168.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 50.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 119306277
(2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid
CID 68572633
(2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate
CID 157476307
N-[2-oxo-2-[3-(2-propan-2-yloxyethoxymethyl)anilino]ethyl]propanamide
CID 86861957
(2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid
CID 11352126
(2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 90944441
2-[3-(3-aminobutanoylamino)phenyl]acetic acid
CID 65349953
(2R)-2-amino-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 119306295
N-(3-benzylphenyl)propanamide
CID 70797974
2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid
CID 119352064
2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240599
(3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid
CID 100816000

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid?
The IUPAC name of (2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid (CID 58913181) is (2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid.
What is the SMILES notation for (2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid?
The canonical SMILES for (2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid is CCC(=O)NCCC(=O)Nc1cccc(CO[C@H](C(=O)O)[C@H](N)CC(=O)O)c1.
What is the InChIKey of (2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid?
The InChIKey is NZUADPMSACKMDD-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H25N3O7/c1-2-14(22)20-7-6-15(23)21-12-5-3-4-11(8-12)10-28-17(18(26)27)13(19)9-16(24)25/h3-5,8,13,17H,2,6-7,9-10,19H2,1H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)/t13-,17+/m1/s1.
What are the key properties of (2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid?
(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid has a molecular weight of 395.41 g/mol, XLogP of 0.31, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid is sourced from PubChem (CID 58913181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).