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

C24H30N4O6 — CID 54282054

IUPAC(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C24H30N4O6/c1-15(27-23(32)19(25)13-17-7-10-18(29)11-8-17)22(31)26-14-21(30)28-20(24(33)34)12-9-16-5-3-2-4-6-16/h2-8,10-11,15,19-20,29H,9,12-14,25H2,1H3,(H,26,31)(H,27,32)(H,28,30)(H,33,34)/t15-,19+,20+/m1/s1
InChIKeyRRLVDYPGMDKCBG-XPGWFJOJSA-N
MW470.53 g/mol
LogP0.09
Rot. Bonds12

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

(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid (PubChem CID 54282054) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid
PubChem CID54282054
Molecular FormulaC24H30N4O6
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC Name(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C24H30N4O6/c1-15(27-23(32)19(25)13-17-7-10-18(29)11-8-17)22(31)26-14-21(30)28-20(24(33)34)12-9-16-5-3-2-4-6-16/h2-8,10-11,15,19-20,29H,9,12-14,25H2,1H3,(H,26,31)(H,27,32)(H,28,30)(H,33,34)/t15-,19+,20+/m1/s1
InChIKeyRRLVDYPGMDKCBG-XPGWFJOJSA-N
XLogP0.09
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 54165474
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]propan-2-yl]propanamide
CID 13342252
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 10371137
2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71352371
(4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 40806608
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[[(2R,3R)-4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-2,3-dihydroxybutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 10056823
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 145458652
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 70568931
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]propanamide
CID 18598850
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 19954130
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 54361189

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid (CID 54282054) is (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid is C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid?
The InChIKey is RRLVDYPGMDKCBG-XPGWFJOJSA-N. The full InChI is InChI=1S/C24H30N4O6/c1-15(27-23(32)19(25)13-17-7-10-18(29)11-8-17)22(31)26-14-21(30)28-20(24(33)34)12-9-16-5-3-2-4-6-16/h2-8,10-11,15,19-20,29H,9,12-14,25H2,1H3,(H,26,31)(H,27,32)(H,28,30)(H,33,34)/t15-,19+,20+/m1/s1.
What are the key properties of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid has a molecular weight of 470.53 g/mol, XLogP of 0.09, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 54282054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).