(3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid

C27H45N3O5 — CID 10163529

IUPAC(3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid
SMILESCCCCCCCCC[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCN(C)C
InChIInChI=1S/C27H45N3O5/c1-4-5-6-7-8-9-10-12-22(20-25(32)33)26(34)29-24(19-21-13-15-23(31)16-14-21)27(35)28-17-11-18-30(2)3/h13-16,22,24,31H,4-12,17-20H2,1-3H3,(H,28,35)(H,29,34)(H,32,33)/t22-,24+/m0/s1
InChIKeyXLWZQZJRZZVSFN-LADGPHEKSA-N
MW491.67 g/mol
LogP3.72
Rot. Bonds19

About (3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid

(3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid (PubChem CID 10163529) has the molecular formula C27H45N3O5 and a molecular weight of 491.67 g/mol. Its IUPAC name is (3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid
PubChem CID10163529
Molecular FormulaC27H45N3O5
Molecular Weight491.67 g/mol
Exact Mass491.34
IUPAC Name(3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid
SMILESCCCCCCCCC[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCN(C)C
InChIInChI=1S/C27H45N3O5/c1-4-5-6-7-8-9-10-12-22(20-25(32)33)26(34)29-24(19-21-13-15-23(31)16-14-21)27(35)28-17-11-18-30(2)3/h13-16,22,24,31H,4-12,17-20H2,1-3H3,(H,28,35)(H,29,34)(H,32,33)/t22-,24+/m0/s1
InChIKeyXLWZQZJRZZVSFN-LADGPHEKSA-N
XLogP3.72
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid
CID 18476766
N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 59878928
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid
CID 69486447
N,N'-bis[3-(dimethylamino)propyl]-2-dodecylbutanediamide
CID 54060083
5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 69463349
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid
CID 69486465
(3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid
CID 10210734
(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54571397
(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-(dodecylamino)-4-oxobutanoic acid
CID 122184668
benzyl N-[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211469

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid?
The IUPAC name of (3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid (CID 10163529) is (3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid is CCCCCCCCC[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCN(C)C.
What is the InChIKey of (3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid?
The InChIKey is XLWZQZJRZZVSFN-LADGPHEKSA-N. The full InChI is InChI=1S/C27H45N3O5/c1-4-5-6-7-8-9-10-12-22(20-25(32)33)26(34)29-24(19-21-13-15-23(31)16-14-21)27(35)28-17-11-18-30(2)3/h13-16,22,24,31H,4-12,17-20H2,1-3H3,(H,28,35)(H,29,34)(H,32,33)/t22-,24+/m0/s1.
What are the key properties of (3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid?
(3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid has a molecular weight of 491.67 g/mol, XLogP of 3.72, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid is sourced from PubChem (CID 10163529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).