2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C18H26N4O7 — CID 18743653

IUPAC2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(O)C(NC(=O)C(N)CO)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N4O7/c1-10(24)15(22-16(26)12(19)9-23)17(27)20-8-14(25)21-13(18(28)29)7-11-5-3-2-4-6-11/h2-6,10,12-13,15,23-24H,7-9,19H2,1H3,(H,20,27)(H,21,25)(H,22,26)(H,28,29)
InChIKeyHFPDNIIVCKFGTK-UHFFFAOYSA-N
MW410.43 g/mol
LogP-2.90
Rot. Bonds11

About 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 18743653) has the molecular formula C18H26N4O7 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID18743653
Molecular FormulaC18H26N4O7
Molecular Weight410.43 g/mol
Exact Mass410.18
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(O)C(NC(=O)C(N)CO)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N4O7/c1-10(24)15(22-16(26)12(19)9-23)17(27)20-8-14(25)21-13(18(28)29)7-11-5-3-2-4-6-11/h2-6,10,12-13,15,23-24H,7-9,19H2,1H3,(H,20,27)(H,21,25)(H,22,26)(H,28,29)
InChIKeyHFPDNIIVCKFGTK-UHFFFAOYSA-N
XLogP-2.90
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 5-2.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 71441415
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18742634
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18745030
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18743433
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18235690
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18744855
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18742639
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18743644
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18743760
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18748225
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18224165
(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide
CID 91212785

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 18743653) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is CC(O)C(NC(=O)C(N)CO)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is HFPDNIIVCKFGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O7/c1-10(24)15(22-16(26)12(19)9-23)17(27)20-8-14(25)21-13(18(28)29)7-11-5-3-2-4-6-11/h2-6,10,12-13,15,23-24H,7-9,19H2,1H3,(H,20,27)(H,21,25)(H,22,26)(H,28,29).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 410.43 g/mol, XLogP of -2.90, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18743653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).