(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C24H29N5O7 — CID 175957607

IUPAC(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H29N5O7/c25-12-20(31)26-13-21(32)28-18(10-15-4-2-1-3-5-15)23(34)27-14-22(33)29-19(24(35)36)11-16-6-8-17(30)9-7-16/h1-9,18-19,30H,10-14,25H2,(H,26,31)(H,27,34)(H,28,32)(H,29,33)(H,35,36)/t18-,19+/m1/s1
InChIKeyKUDXKJZWDARVHG-MOPGFXCFSA-N
MW499.52 g/mol
LogP-1.58
Rot. Bonds13

About (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 175957607) has the molecular formula C24H29N5O7 and a molecular weight of 499.52 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID175957607
Molecular FormulaC24H29N5O7
Molecular Weight499.52 g/mol
Exact Mass499.21
IUPAC Name(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H29N5O7/c25-12-20(31)26-13-21(32)28-18(10-15-4-2-1-3-5-15)23(34)27-14-22(33)29-19(24(35)36)11-16-6-8-17(30)9-7-16/h1-9,18-19,30H,10-14,25H2,(H,26,31)(H,27,34)(H,28,32)(H,29,33)(H,35,36)/t18-,19+/m1/s1
InChIKeyKUDXKJZWDARVHG-MOPGFXCFSA-N
XLogP-1.58
TPSA199.95 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 5-1.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71379810
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 19751610
3-[(2-aminoacetyl)amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18486094
3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18487595
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 145458652
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18485694
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18235730
4-[(2-aminoacetyl)amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18486890
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 22062738
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoic acid
CID 18491974
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22659410
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18487764

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 175957607) is (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is KUDXKJZWDARVHG-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H29N5O7/c25-12-20(31)26-13-21(32)28-18(10-15-4-2-1-3-5-15)23(34)27-14-22(33)29-19(24(35)36)11-16-6-8-17(30)9-7-16/h1-9,18-19,30H,10-14,25H2,(H,26,31)(H,27,34)(H,28,32)(H,29,33)(H,35,36)/t18-,19+/m1/s1.
What are the key properties of (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 499.52 g/mol, XLogP of -1.58, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 175957607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).