(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C22H27N3O6 — CID 23652148

IUPAC(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNCCCC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H27N3O6/c23-12-4-7-18(25-22(30)31-14-16-5-2-1-3-6-16)20(27)24-19(21(28)29)13-15-8-10-17(26)11-9-15/h1-3,5-6,8-11,18-19,26H,4,7,12-14,23H2,(H,24,27)(H,25,30)(H,28,29)/t18?,19-/m0/s1
InChIKeyWLAFGWWPKAFMRR-GGYWPGCISA-N
MW429.47 g/mol
LogP1.54
Rot. Bonds11

About (2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 23652148) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID23652148
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNCCCC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H27N3O6/c23-12-4-7-18(25-22(30)31-14-16-5-2-1-3-6-16)20(27)24-19(21(28)29)13-15-8-10-17(26)11-9-15/h1-3,5-6,8-11,18-19,26H,4,7,12-14,23H2,(H,24,27)(H,25,30)(H,28,29)/t18?,19-/m0/s1
InChIKeyWLAFGWWPKAFMRR-GGYWPGCISA-N
XLogP1.54
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 58915993
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3648836
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 102508549
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18489432
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 175978813
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
methyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate
CID 175819021
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19998198
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18309535

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 23652148) is (2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NCCCC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is WLAFGWWPKAFMRR-GGYWPGCISA-N. The full InChI is InChI=1S/C22H27N3O6/c23-12-4-7-18(25-22(30)31-14-16-5-2-1-3-6-16)20(27)24-19(21(28)29)13-15-8-10-17(26)11-9-15/h1-3,5-6,8-11,18-19,26H,4,7,12-14,23H2,(H,24,27)(H,25,30)(H,28,29)/t18?,19-/m0/s1.
What are the key properties of (2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 429.47 g/mol, XLogP of 1.54, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 23652148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).