(2S)-4-methyl-2-[[2-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]acetyl]amino]pentanoic acid

C14H23N3O5 — CID 120694626

IUPAC(2S)-4-methyl-2-[[2-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]acetyl]amino]pentanoic acid
SMILESCNC(=O)C1(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)CC1
InChIInChI=1S/C14H23N3O5/c1-8(2)6-9(11(19)20)17-10(18)7-16-13(22)14(4-5-14)12(21)15-3/h8-9H,4-7H2,1-3H3,(H,15,21)(H,16,22)(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeyRKMSTPPYNSWLHP-VIFPVBQESA-N
MW313.35 g/mol
LogP-0.76
Rot. Bonds8

About (2S)-4-methyl-2-[[2-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]acetyl]amino]pentanoic acid (PubChem CID 120694626) has the molecular formula C14H23N3O5 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]acetyl]amino]pentanoic acid
PubChem CID120694626
Molecular FormulaC14H23N3O5
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name(2S)-4-methyl-2-[[2-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]acetyl]amino]pentanoic acid
SMILESCNC(=O)C1(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)CC1
InChIInChI=1S/C14H23N3O5/c1-8(2)6-9(11(19)20)17-10(18)7-16-13(22)14(4-5-14)12(21)15-3/h8-9H,4-7H2,1-3H3,(H,15,21)(H,16,22)(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeyRKMSTPPYNSWLHP-VIFPVBQESA-N
XLogP-0.76
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871
(2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695756
(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 82962273
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2S)-4-methyl-2-[[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
CID 120695655
(2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid
CID 120694809
(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid
CID 56645624
(2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid
CID 78976964
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 145456149
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
2-[(1-aminocyclopentanecarbonyl)amino]-4-methylpentanoic acid
CID 61157147

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]acetyl]amino]pentanoic acid (CID 120694626) is (2S)-4-methyl-2-[[2-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]acetyl]amino]pentanoic acid is CNC(=O)C1(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)CC1.
What is the InChIKey of (2S)-4-methyl-2-[[2-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]acetyl]amino]pentanoic acid?
The InChIKey is RKMSTPPYNSWLHP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H23N3O5/c1-8(2)6-9(11(19)20)17-10(18)7-16-13(22)14(4-5-14)12(21)15-3/h8-9H,4-7H2,1-3H3,(H,15,21)(H,16,22)(H,17,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 313.35 g/mol, XLogP of -0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 120694626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).