(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid

C18H25N3O6 — CID 175881615

IUPAC(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCN(C(=O)C(C)(C)N)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C18H25N3O6/c1-18(2,19)17(27)21(3)13(9-11-7-5-4-6-8-11)15(24)20-12(16(25)26)10-14(22)23/h4-8,12-13H,9-10,19H2,1-3H3,(H,20,24)(H,22,23)(H,25,26)/t12-,13-/m0/s1
InChIKeyOXSVNZFHYPRREY-STQMWFEESA-N
MW379.41 g/mol
LogP-0.16
Rot. Bonds9

About (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid (PubChem CID 175881615) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid
PubChem CID175881615
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCN(C(=O)C(C)(C)N)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C18H25N3O6/c1-18(2,19)17(27)21(3)13(9-11-7-5-4-6-8-11)15(24)20-12(16(25)26)10-14(22)23/h4-8,12-13H,9-10,19H2,1-3H3,(H,20,24)(H,22,23)(H,25,26)/t12-,13-/m0/s1
InChIKeyOXSVNZFHYPRREY-STQMWFEESA-N
XLogP-0.16
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[methyl-[2-methyl-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175750272
tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 175800813
tert-butyl N-[1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10598474
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
3-[(2-amino-3-methylbutanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18232283
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]butanedioic acid
CID 15086435
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18224426
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
CID 61174366
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
CID 22807550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid (CID 175881615) is (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid is CN(C(=O)C(C)(C)N)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid?
The InChIKey is OXSVNZFHYPRREY-STQMWFEESA-N. The full InChI is InChI=1S/C18H25N3O6/c1-18(2,19)17(27)21(3)13(9-11-7-5-4-6-8-11)15(24)20-12(16(25)26)10-14(22)23/h4-8,12-13H,9-10,19H2,1-3H3,(H,20,24)(H,22,23)(H,25,26)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid has a molecular weight of 379.41 g/mol, XLogP of -0.16, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 175881615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).