(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate

C27H29N3O7 — CID 40520321

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C27H29N3O7/c28-22(13-16-1-7-19(31)8-2-16)25(34)29-23(14-17-3-9-20(32)10-4-17)26(35)30-24(27(36)37)15-18-5-11-21(33)12-6-18/h1-12,22-24,31-33H,13-15,28H2,(H,29,34)(H,30,35)(H,36,37)/t22-,23-,24-/m0/s1
InChIKeyRMRFSFXLFWWAJZ-HJOGWXRNSA-N
MW507.54 g/mol
LogP-0.84
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate

(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 40520321) has the molecular formula C27H29N3O7 and a molecular weight of 507.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID40520321
Molecular FormulaC27H29N3O7
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C27H29N3O7/c28-22(13-16-1-7-19(31)8-2-16)25(34)29-23(14-17-3-9-20(32)10-4-17)26(35)30-24(27(36)37)15-18-5-11-21(33)12-6-18/h1-12,22-24,31-33H,13-15,28H2,(H,29,34)(H,30,35)(H,36,37)/t22-,23-,24-/m0/s1
InChIKeyRMRFSFXLFWWAJZ-HJOGWXRNSA-N
XLogP-0.84
TPSA186.66 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 5-0.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 7021865
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 7019953
(2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 6994634
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
(2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate
CID 7408618
[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium
CID 6950158
(2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 7016072
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 7408572
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
(2S)-2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 6992311
N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 167132933
(2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate
CID 7021872

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 40520321) is (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate is [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is RMRFSFXLFWWAJZ-HJOGWXRNSA-N. The full InChI is InChI=1S/C27H29N3O7/c28-22(13-16-1-7-19(31)8-2-16)25(34)29-23(14-17-3-9-20(32)10-4-17)26(35)30-24(27(36)37)15-18-5-11-21(33)12-6-18/h1-12,22-24,31-33H,13-15,28H2,(H,29,34)(H,30,35)(H,36,37)/t22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 507.54 g/mol, XLogP of -0.84, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 40520321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).