(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C20H23N3O5 — CID 145458652

IUPAC(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H23N3O5/c21-16(10-14-6-8-15(24)9-7-14)19(26)22-12-18(25)23-17(20(27)28)11-13-4-2-1-3-5-13/h1-9,16-17,24H,10-12,21H2,(H,22,26)(H,23,25)(H,27,28)/t16-,17-/m0/s1
InChIKeyNOOMDULIORCDNF-IRXDYDNUSA-N
MW385.42 g/mol
LogP0.19
Rot. Bonds9

About (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 145458652) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID145458652
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H23N3O5/c21-16(10-14-6-8-15(24)9-7-14)19(26)22-12-18(25)23-17(20(27)28)11-13-4-2-1-3-5-13/h1-9,16-17,24H,10-12,21H2,(H,22,26)(H,23,25)(H,27,28)/t16-,17-/m0/s1
InChIKeyNOOMDULIORCDNF-IRXDYDNUSA-N
XLogP0.19
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 19953051
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 19954130
2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175957602
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 19952155
(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 56639634
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 19951363
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18235730
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175957607
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18257435
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22659410

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 145458652) is (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is NOOMDULIORCDNF-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H23N3O5/c21-16(10-14-6-8-15(24)9-7-14)19(26)22-12-18(25)23-17(20(27)28)11-13-4-2-1-3-5-13/h1-9,16-17,24H,10-12,21H2,(H,22,26)(H,23,25)(H,27,28)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 385.42 g/mol, XLogP of 0.19, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 145458652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).