(2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid

C21H27N3O5 — CID 70258193

IUPAC(2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
SMILESCC(C)CN(C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)[C@@](C)(O)C(=O)O
InChIInChI=1S/C21H27N3O5/c1-13(2)12-24(21(3,29)19(26)27)20(28)23-17(18(22)25)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13,17,29H,11-12H2,1-3H3,(H2,22,25)(H,23,28)(H,26,27)/t17-,21-/m0/s1
InChIKeyPALNFWPDZJVIFO-UWJYYQICSA-N
MW401.46 g/mol
LogP1.70
Rot. Bonds8

About (2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid

(2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid (PubChem CID 70258193) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
PubChem CID70258193
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name(2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
SMILESCC(C)CN(C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)[C@@](C)(O)C(=O)O
InChIInChI=1S/C21H27N3O5/c1-13(2)12-24(21(3,29)19(26)27)20(28)23-17(18(22)25)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13,17,29H,11-12H2,1-3H3,(H2,22,25)(H,23,28)(H,26,27)/t17-,21-/m0/s1
InChIKeyPALNFWPDZJVIFO-UWJYYQICSA-N
XLogP1.70
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic 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

2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
CID 67589119
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 70255832
2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
CID 67589189
benzyl (2S)-2-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate
CID 142664234
2-acetamidoethyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate
CID 142664255
2-[[2-(naphthalene-1-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]propanoic acid
CID 77473542
(2S)-3-naphthalen-1-yl-2-(naphthalen-1-ylmethylamino)propanoic acid
CID 18728959
amino 2-methyl-3-naphthalen-1-ylpropanoate
CID 174381788
carbamic acid;naphthalen-1-ylmethanol
CID 71402043
benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate
CID 142664270
benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate
CID 54393598
(2S)-3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid
CID 67206691

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid (CID 70258193) is (2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid is CC(C)CN(C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)[C@@](C)(O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid?
The InChIKey is PALNFWPDZJVIFO-UWJYYQICSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-13(2)12-24(21(3,29)19(26)27)20(28)23-17(18(22)25)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13,17,29H,11-12H2,1-3H3,(H2,22,25)(H,23,28)(H,26,27)/t17-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid?
(2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid has a molecular weight of 401.46 g/mol, XLogP of 1.70, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 70258193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).