5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid

C25H41N3O6 — CID 91170480

IUPAC5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid
SMILESCCCCNC(=O)[C@@H](C)C[C@H](O)[C@H](Cc1cccc(OCCCCC(=O)O)c1)NC(=O)[C@H](C)N
InChIInChI=1S/C25H41N3O6/c1-4-5-12-27-24(32)17(2)14-22(29)21(28-25(33)18(3)26)16-19-9-8-10-20(15-19)34-13-7-6-11-23(30)31/h8-10,15,17-18,21-22,29H,4-7,11-14,16,26H2,1-3H3,(H,27,32)(H,28,33)(H,30,31)/t17-,18-,21-,22-/m0/s1
InChIKeyDIAILLYFNPEAKK-GPHNJDIKSA-N
MW479.62 g/mol
LogP2.00
Rot. Bonds17

About 5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid

5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid (PubChem CID 91170480) has the molecular formula C25H41N3O6 and a molecular weight of 479.62 g/mol. Its IUPAC name is 5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid
PubChem CID91170480
Molecular FormulaC25H41N3O6
Molecular Weight479.62 g/mol
Exact Mass479.30
IUPAC Name5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid
SMILESCCCCNC(=O)[C@@H](C)C[C@H](O)[C@H](Cc1cccc(OCCCCC(=O)O)c1)NC(=O)[C@H](C)N
InChIInChI=1S/C25H41N3O6/c1-4-5-12-27-24(32)17(2)14-22(29)21(28-25(33)18(3)26)16-19-9-8-10-20(15-19)34-13-7-6-11-23(30)31/h8-10,15,17-18,21-22,29H,4-7,11-14,16,26H2,1-3H3,(H,27,32)(H,28,33)(H,30,31)/t17-,18-,21-,22-/m0/s1
InChIKeyDIAILLYFNPEAKK-GPHNJDIKSA-N
XLogP2.00
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid
CID 171927311
tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate
CID 69144566
tert-butyl 6-[3-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate
CID 11505612
10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid
CID 59600109
6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane
CID 161096653
methyl 2-amino-3-(3-pentoxyphenyl)propanoate
CID 170883873
2-acetamido-3-(3-hexoxyphenyl)propanoic acid
CID 54846799
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide
CID 10458588
3-[3-(2-aminopropyl)phenoxy]-N-propan-2-ylpropanamide
CID 62628251
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid?
The IUPAC name of 5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid (CID 91170480) is 5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid.
What is the SMILES notation for 5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid?
The canonical SMILES for 5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid is CCCCNC(=O)[C@@H](C)C[C@H](O)[C@H](Cc1cccc(OCCCCC(=O)O)c1)NC(=O)[C@H](C)N.
What is the InChIKey of 5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid?
The InChIKey is DIAILLYFNPEAKK-GPHNJDIKSA-N. The full InChI is InChI=1S/C25H41N3O6/c1-4-5-12-27-24(32)17(2)14-22(29)21(28-25(33)18(3)26)16-19-9-8-10-20(15-19)34-13-7-6-11-23(30)31/h8-10,15,17-18,21-22,29H,4-7,11-14,16,26H2,1-3H3,(H,27,32)(H,28,33)(H,30,31)/t17-,18-,21-,22-/m0/s1.
What are the key properties of 5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid?
5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid has a molecular weight of 479.62 g/mol, XLogP of 2.00, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid is sourced from PubChem (CID 91170480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).