(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide

C22H38N4O3 — CID 10145999

IUPAC(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN
InChIInChI=1S/C22H38N4O3/c1-18(27)26-21(17-19-9-11-20(28)12-10-19)22(29)25-16-7-5-3-2-4-6-14-24-15-8-13-23/h9-12,21,24,28H,2-8,13-17,23H2,1H3,(H,25,29)(H,26,27)/t21-/m0/s1
InChIKeyWIVUSDMOWIBVPW-NRFANRHFSA-N
MW406.57 g/mol
LogP1.83
Rot. Bonds16

About (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 10145999) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide
PubChem CID10145999
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Name(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN
InChIInChI=1S/C22H38N4O3/c1-18(27)26-21(17-19-9-11-20(28)12-10-19)22(29)25-16-7-5-3-2-4-6-14-24-15-8-13-23/h9-12,21,24,28H,2-8,13-17,23H2,1H3,(H,25,29)(H,26,27)/t21-/m0/s1
InChIKeyWIVUSDMOWIBVPW-NRFANRHFSA-N
XLogP1.83
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid)
CID 10145998
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
(2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 10122915
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 10168992
(2R)-2-amino-N-(4-aminobutyl)-3-(4-hydroxyphenyl)propanamide
CID 104904980
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 134825829
N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
CID 102008653
2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995
N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
CID 155546334
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 71695731
(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 154574215

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide (CID 10145999) is (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN.
What is the InChIKey of (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is WIVUSDMOWIBVPW-NRFANRHFSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-18(27)26-21(17-19-9-11-20(28)12-10-19)22(29)25-16-7-5-3-2-4-6-14-24-15-8-13-23/h9-12,21,24,28H,2-8,13-17,23H2,1H3,(H,25,29)(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 406.57 g/mol, XLogP of 1.83, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 10145999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).