(3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide

C16H26N4O3 — CID 118085271

IUPAC(3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide
SMILESCNCCC[C@H](N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C16H26N4O3/c1-19-8-2-3-12(17)10-15(22)20-14(16(18)23)9-11-4-6-13(21)7-5-11/h4-7,12,14,19,21H,2-3,8-10,17H2,1H3,(H2,18,23)(H,20,22)/t12-,14-/m0/s1
InChIKeyBTSOAYVMXRPJEG-JSGCOSHPSA-N
MW322.41 g/mol
LogP-0.38
Rot. Bonds10

About (3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide

(3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide (PubChem CID 118085271) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is (3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide.

Molecular Properties

Compound Name(3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide
PubChem CID118085271
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name(3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide
SMILESCNCCC[C@H](N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C16H26N4O3/c1-19-8-2-3-12(17)10-15(22)20-14(16(18)23)9-11-4-6-13(21)7-5-11/h4-7,12,14,19,21H,2-3,8-10,17H2,1H3,(H2,18,23)(H,20,22)/t12-,14-/m0/s1
InChIKeyBTSOAYVMXRPJEG-JSGCOSHPSA-N
XLogP-0.38
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide
CID 160631277
(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide
CID 172868534
3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanamide
CID 4667426
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexadecanamide
CID 46940649
ethane;2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide
CID 142338816
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide
CID 19980707
2-hydrazinyl-3-(4-hydroxyphenyl)propanamide
CID 144742434
2-amino-N-[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 18682976
(3R)-7-amino-3-[[(3R)-3-[[(3R)-3-[[(3R)-7-amino-3-[[(3R)-3-[[(3R)-3-[[(3R)-7-amino-3-[[(3R)-3-[[(3R)-3-[[(3R)-3-amino-4-(4-hydroxyphenyl)butanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]heptanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]heptanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]heptanamide
CID 10920375
azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
CID 158661642
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide?
The IUPAC name of (3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide (CID 118085271) is (3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide.
What is the SMILES notation for (3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide?
The canonical SMILES for (3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide is CNCCC[C@H](N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of (3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide?
The InChIKey is BTSOAYVMXRPJEG-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-19-8-2-3-12(17)10-15(22)20-14(16(18)23)9-11-4-6-13(21)7-5-11/h4-7,12,14,19,21H,2-3,8-10,17H2,1H3,(H2,18,23)(H,20,22)/t12-,14-/m0/s1.
What are the key properties of (3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide?
(3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide has a molecular weight of 322.41 g/mol, XLogP of -0.38, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide is sourced from PubChem (CID 118085271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).