(2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid

C11H22N2O3 — CID 78976964

IUPAC(2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid
SMILESCCCNCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-5-12-7-10(14)13-9(11(15)16)6-8(2)3/h8-9,12H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyVNCDKECAZXGQHQ-VIFPVBQESA-N
MW230.31 g/mol
LogP0.60
Rot. Bonds8

About (2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid (PubChem CID 78976964) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid
PubChem CID78976964
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid
SMILESCCCNCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-5-12-7-10(14)13-9(11(15)16)6-8(2)3/h8-9,12H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyVNCDKECAZXGQHQ-VIFPVBQESA-N
XLogP0.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.60
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-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
(2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid
CID 61202686
N-propan-2-yl-2-(propylamino)acetamide
CID 28586282
4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid
CID 115730461
(2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid
CID 120694809
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2R)-4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119363291
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119188349
(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid
CID 119361583

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid (CID 78976964) is (2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid is CCCNCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid?
The InChIKey is VNCDKECAZXGQHQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O3/c1-4-5-12-7-10(14)13-9(11(15)16)6-8(2)3/h8-9,12H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid has a molecular weight of 230.31 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid is sourced from PubChem (CID 78976964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).