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

C19H27N3O6 — CID 175750272

IUPAC(2S)-2-[[(2S)-2-[methyl-[2-methyl-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCNC(C)(C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C19H27N3O6/c1-19(2,20-3)18(28)22(4)14(10-12-8-6-5-7-9-12)16(25)21-13(17(26)27)11-15(23)24/h5-9,13-14,20H,10-11H2,1-4H3,(H,21,25)(H,23,24)(H,26,27)/t13-,14-/m0/s1
InChIKeyIKCHDNLYOYIAMH-KBPBESRZSA-N
MW393.44 g/mol
LogP0.10
Rot. Bonds10

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

(2S)-2-[[(2S)-2-[methyl-[2-methyl-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (PubChem CID 175750272) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[methyl-[2-methyl-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[methyl-[2-methyl-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
PubChem CID175750272
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name(2S)-2-[[(2S)-2-[methyl-[2-methyl-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCNC(C)(C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C19H27N3O6/c1-19(2,20-3)18(28)22(4)14(10-12-8-6-5-7-9-12)16(25)21-13(17(26)27)11-15(23)24/h5-9,13-14,20H,10-11H2,1-4H3,(H,21,25)(H,23,24)(H,26,27)/t13-,14-/m0/s1
InChIKeyIKCHDNLYOYIAMH-KBPBESRZSA-N
XLogP0.10
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175881615
tert-butyl N-[1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10598474
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
N-benzyl-N,2-dimethyl-2-(methylamino)propanamide
CID 62834859
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
(2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 57186733
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18224426
(2S)-2-[[3-phenyl-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 67476911
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780855

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[methyl-[2-methyl-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[methyl-[2-methyl-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (CID 175750272) is (2S)-2-[[(2S)-2-[methyl-[2-methyl-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[methyl-[2-methyl-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[methyl-[2-methyl-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is CNC(C)(C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[methyl-[2-methyl-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The InChIKey is IKCHDNLYOYIAMH-KBPBESRZSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-19(2,20-3)18(28)22(4)14(10-12-8-6-5-7-9-12)16(25)21-13(17(26)27)11-15(23)24/h5-9,13-14,20H,10-11H2,1-4H3,(H,21,25)(H,23,24)(H,26,27)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[methyl-[2-methyl-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[methyl-[2-methyl-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid has a molecular weight of 393.44 g/mol, XLogP of 0.10, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[methyl-[2-methyl-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 175750272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).