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

C18H25N5O7 — CID 18742349

IUPAC2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
SMILESNC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NCC(=O)O
InChIInChI=1S/C18H25N5O7/c19-11(9-24)16(28)22-12(6-10-4-2-1-3-5-10)18(30)23-13(7-14(20)25)17(29)21-8-15(26)27/h1-5,11-13,24H,6-9,19H2,(H2,20,25)(H,21,29)(H,22,28)(H,23,30)(H,26,27)
InChIKeyJYMXCGPSEYSPEW-UHFFFAOYSA-N
MW423.43 g/mol
LogP-3.41
Rot. Bonds12

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

2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 18742349) has the molecular formula C18H25N5O7 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
PubChem CID18742349
Molecular FormulaC18H25N5O7
Molecular Weight423.43 g/mol
Exact Mass423.18
IUPAC Name2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
SMILESNC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NCC(=O)O
InChIInChI=1S/C18H25N5O7/c19-11(9-24)16(28)22-12(6-10-4-2-1-3-5-10)18(30)23-13(7-14(20)25)17(29)21-8-15(26)27/h1-5,11-13,24H,6-9,19H2,(H2,20,25)(H,21,29)(H,22,28)(H,23,30)(H,26,27)
InChIKeyJYMXCGPSEYSPEW-UHFFFAOYSA-N
XLogP-3.41
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 5-3.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18744345
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18482002
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18742668
3-amino-4-[[1-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251996
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18742357
4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18742563
benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 14521302
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 22657392
2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14332082
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]acetic acid
CID 18742528
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18260738
4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 18742384

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]acetic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid (CID 18742349) is 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid is NC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The InChIKey is JYMXCGPSEYSPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O7/c19-11(9-24)16(28)22-12(6-10-4-2-1-3-5-10)18(30)23-13(7-14(20)25)17(29)21-8-15(26)27/h1-5,11-13,24H,6-9,19H2,(H2,20,25)(H,21,29)(H,22,28)(H,23,30)(H,26,27).
What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 423.43 g/mol, XLogP of -3.41, 12 rotatable bonds, 7 hydrogen bond donors, and 7 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]acetic acid is sourced from PubChem (CID 18742349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).