2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

C19H27N5O8 — CID 18742357

IUPAC2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
SMILESNC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C19H27N5O8/c20-11(8-25)16(28)22-12(6-10-4-2-1-3-5-10)17(29)23-13(7-15(21)27)18(30)24-14(9-26)19(31)32/h1-5,11-14,25-26H,6-9,20H2,(H2,21,27)(H,22,28)(H,23,29)(H,24,30)(H,31,32)
InChIKeyGHMPWFDWMXBSPT-UHFFFAOYSA-N
MW453.45 g/mol
LogP-4.04
Rot. Bonds13

About 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18742357) has the molecular formula C19H27N5O8 and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18742357
Molecular FormulaC19H27N5O8
Molecular Weight453.45 g/mol
Exact Mass453.19
IUPAC Name2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
SMILESNC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C19H27N5O8/c20-11(8-25)16(28)22-12(6-10-4-2-1-3-5-10)17(29)23-13(7-15(21)27)18(30)24-14(9-26)19(31)32/h1-5,11-14,25-26H,6-9,20H2,(H2,21,27)(H,22,28)(H,23,29)(H,24,30)(H,31,32)
InChIKeyGHMPWFDWMXBSPT-UHFFFAOYSA-N
XLogP-4.04
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.45
LogP ≤ 5-4.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18742563
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18744353
4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 18742384
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 22658114
(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15942699
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18742437
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 22657360
(3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 10257908
3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247576
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18742349
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 22657566
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18477878

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (CID 18742357) is 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is NC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is GHMPWFDWMXBSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O8/c20-11(8-25)16(28)22-12(6-10-4-2-1-3-5-10)17(29)23-13(7-15(21)27)18(30)24-14(9-26)19(31)32/h1-5,11-14,25-26H,6-9,20H2,(H2,21,27)(H,22,28)(H,23,29)(H,24,30)(H,31,32).
What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 453.45 g/mol, XLogP of -4.04, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18742357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).