2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

C18H25N5O7 — CID 22657420

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

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 22657420) has the molecular formula C18H25N5O7 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID22657420
Molecular FormulaC18H25N5O7
Molecular Weight423.43 g/mol
Exact Mass423.18
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESNC(=O)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C18H25N5O7/c19-11(7-14(20)25)16(27)23-12(6-10-4-2-1-3-5-10)17(28)21-8-15(26)22-13(9-24)18(29)30/h1-5,11-13,24H,6-9,19H2,(H2,20,25)(H,21,28)(H,22,26)(H,23,27)(H,29,30)
InChIKeyDHLDURAXTKZUHO-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-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22659410
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22654626
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 22657360
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 22657566
4-amino-5-[[1-[[2-[(3-amino-1-carboxy-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697923
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 22658114
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18742357
2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18255436
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22657018
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 22657567
3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249351
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22657581

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 22657420) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is NC(=O)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is DHLDURAXTKZUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O7/c19-11(7-14(20)25)16(27)23-12(6-10-4-2-1-3-5-10)17(28)21-8-15(26)22-13(9-24)18(29)30/h1-5,11-13,24H,6-9,19H2,(H2,20,25)(H,21,28)(H,22,26)(H,23,27)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic 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-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 22657420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).