(2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

C33H57N3O5 — CID 126507055

IUPAC(2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCN)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C33H57N3O5/c34-25-17-13-9-5-1-3-7-11-15-19-31(38)36(30(33(40)41)27-28-21-23-29(37)24-22-28)32(39)20-16-12-8-4-2-6-10-14-18-26-35/h21-24,30,37H,1-20,25-27,34-35H2,(H,40,41)/t30-/m0/s1
InChIKeyKBBVBHGHUFDIID-PMERELPUSA-N
MW575.84 g/mol
LogP6.46
Rot. Bonds26

About (2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 126507055) has the molecular formula C33H57N3O5 and a molecular weight of 575.84 g/mol. Its IUPAC name is (2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID126507055
Molecular FormulaC33H57N3O5
Molecular Weight575.84 g/mol
Exact Mass575.43
IUPAC Name(2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCN)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C33H57N3O5/c34-25-17-13-9-5-1-3-7-11-15-19-31(38)36(30(33(40)41)27-28-21-23-29(37)24-22-28)32(39)20-16-12-8-4-2-6-10-14-18-26-35/h21-24,30,37H,1-20,25-27,34-35H2,(H,40,41)/t30-/m0/s1
InChIKeyKBBVBHGHUFDIID-PMERELPUSA-N
XLogP6.46
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.84
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175272081
2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802
(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54511156
(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane
CID 118519695
7-amino-1-(4-hydroxyphenyl)heptan-2-one
CID 116550069
(2S)-2-[acetyl(amino)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 173270660
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
(2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid
CID 22838755
(2S)-6-amino-2-[2-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]hydrazinyl]hexanoic acid
CID 175949178
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70070432
5-amino-N-(4-hydroxyphenyl)-N-methylpentanamide
CID 107734249

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid (CID 126507055) is (2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid is NCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCN)[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is KBBVBHGHUFDIID-PMERELPUSA-N. The full InChI is InChI=1S/C33H57N3O5/c34-25-17-13-9-5-1-3-7-11-15-19-31(38)36(30(33(40)41)27-28-21-23-29(37)24-22-28)32(39)20-16-12-8-4-2-6-10-14-18-26-35/h21-24,30,37H,1-20,25-27,34-35H2,(H,40,41)/t30-/m0/s1.
What are the key properties of (2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 575.84 g/mol, XLogP of 6.46, 26 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 126507055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).