(2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid

C10H21N3O3 — CID 78979186

IUPAC(2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCCCCN(C)C)C(=O)O
InChIInChI=1S/C10H21N3O3/c1-8(9(14)15)12-10(16)11-6-4-5-7-13(2)3/h8H,4-7H2,1-3H3,(H,14,15)(H2,11,12,16)/t8-/m0/s1
InChIKeyMROGRTCRDKFWQU-QMMMGPOBSA-N
MW231.30 g/mol
LogP0.10
Rot. Bonds7

About (2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid

(2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid (PubChem CID 78979186) has the molecular formula C10H21N3O3 and a molecular weight of 231.30 g/mol. Its IUPAC name is (2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid
PubChem CID78979186
Molecular FormulaC10H21N3O3
Molecular Weight231.30 g/mol
Exact Mass231.16
IUPAC Name(2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCCCCN(C)C)C(=O)O
InChIInChI=1S/C10H21N3O3/c1-8(9(14)15)12-10(16)11-6-4-5-7-13(2)3/h8H,4-7H2,1-3H3,(H,14,15)(H2,11,12,16)/t8-/m0/s1
InChIKeyMROGRTCRDKFWQU-QMMMGPOBSA-N
XLogP0.10
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid
CID 11966085
(2S)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 61190739
(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757649
(2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid
CID 107566736
2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid
CID 55107728
(2S)-2-(2-aminoethylcarbamoylamino)propanoic acid
CID 61403135
(2S)-2-[2-(diethylamino)ethylcarbamoylamino]propanoic acid
CID 61184562
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
CID 115521291
(2S)-2-[2-[methyl-[6-oxo-6-(2-sulfanylethylamino)hexyl]amino]ethylcarbamoylamino]propanoic acid
CID 89162317
(2R)-2-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943097
1-[3-(dimethylamino)propyl]-3-(hydroxymethyl)urea
CID 19885771
(2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid
CID 112734882

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid (CID 78979186) is (2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid is C[C@H](NC(=O)NCCCCN(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid?
The InChIKey is MROGRTCRDKFWQU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H21N3O3/c1-8(9(14)15)12-10(16)11-6-4-5-7-13(2)3/h8H,4-7H2,1-3H3,(H,14,15)(H2,11,12,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid?
(2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid has a molecular weight of 231.30 g/mol, XLogP of 0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid is sourced from PubChem (CID 78979186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).