(2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid

C11H23N3O4 — CID 106039229

IUPAC(2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
SMILESCC(C)N(C)CCCNC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H23N3O4/c1-8(2)14(3)6-4-5-12-11(18)13-7-9(15)10(16)17/h8-9,15H,4-7H2,1-3H3,(H,16,17)(H2,12,13,18)/t9-/m0/s1
InChIKeyHMQPINIELAMSBK-VIFPVBQESA-N
MW261.32 g/mol
LogP-0.54
Rot. Bonds8

About (2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid

(2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid (PubChem CID 106039229) has the molecular formula C11H23N3O4 and a molecular weight of 261.32 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
PubChem CID106039229
Molecular FormulaC11H23N3O4
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC Name(2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
SMILESCC(C)N(C)CCCNC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H23N3O4/c1-8(2)14(3)6-4-5-12-11(18)13-7-9(15)10(16)17/h8-9,15H,4-7H2,1-3H3,(H,16,17)(H2,12,13,18)/t9-/m0/s1
InChIKeyHMQPINIELAMSBK-VIFPVBQESA-N
XLogP-0.54
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
CID 106110731
(2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 107837851
2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid
CID 66166957
3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106038878
(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
CID 107839386
(2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid
CID 107839392
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106039191
3-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 106341404
(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
CID 107837964
(2S)-2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047587
(2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 114139590
4-methyl-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]pentanoic acid
CID 103995873

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid (CID 106039229) is (2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid is CC(C)N(C)CCCNC(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid?
The InChIKey is HMQPINIELAMSBK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H23N3O4/c1-8(2)14(3)6-4-5-12-11(18)13-7-9(15)10(16)17/h8-9,15H,4-7H2,1-3H3,(H,16,17)(H2,12,13,18)/t9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid?
(2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid has a molecular weight of 261.32 g/mol, XLogP of -0.54, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 106039229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).