(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid

C10H21N3O3 — CID 62273310

IUPAC(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCCCN)C(=O)O
InChIInChI=1S/C10H21N3O3/c1-7(2)6-8(9(14)15)13-10(16)12-5-3-4-11/h7-8H,3-6,11H2,1-2H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1
InChIKeyBEWQHRQXPDUJBU-QMMMGPOBSA-N
MW231.30 g/mol
LogP0.13
Rot. Bonds7

About (2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid

(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid (PubChem CID 62273310) has the molecular formula C10H21N3O3 and a molecular weight of 231.30 g/mol. Its IUPAC name is (2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid
PubChem CID62273310
Molecular FormulaC10H21N3O3
Molecular Weight231.30 g/mol
Exact Mass231.16
IUPAC Name(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCCCN)C(=O)O
InChIInChI=1S/C10H21N3O3/c1-7(2)6-8(9(14)15)13-10(16)12-5-3-4-11/h7-8H,3-6,11H2,1-2H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1
InChIKeyBEWQHRQXPDUJBU-QMMMGPOBSA-N
XLogP0.13
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid
CID 115326694
4-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 5203078
2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid
CID 65093772
4-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoic acid
CID 5023520
2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid
CID 81085801
(2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid
CID 106004588
4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521502
4-methyl-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]pentanoic acid
CID 103995873
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364
(2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid
CID 62273655
2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid
CID 61201865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid (CID 62273310) is (2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)NCCCN)C(=O)O.
What is the InChIKey of (2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid?
The InChIKey is BEWQHRQXPDUJBU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H21N3O3/c1-7(2)6-8(9(14)15)13-10(16)12-5-3-4-11/h7-8H,3-6,11H2,1-2H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1.
What are the key properties of (2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid?
(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid has a molecular weight of 231.30 g/mol, XLogP of 0.13, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 62273310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).