(2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-4-methylpentanedioic acid

C10H16N2O7 — CID 167021445

IUPAC(2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-4-methylpentanedioic acid
SMILESCC(C[C@H](NC(=O)N[C@@H](C)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O7/c1-4(7(13)14)3-6(9(17)18)12-10(19)11-5(2)8(15)16/h4-6H,3H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)(H2,11,12,19)/t4?,5-,6-/m0/s1
InChIKeySWPTWFOILVPCLD-VZLNHYCJSA-N
MW276.25 g/mol
LogP-0.68
Rot. Bonds7

About (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-4-methylpentanedioic acid

(2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-4-methylpentanedioic acid (PubChem CID 167021445) has the molecular formula C10H16N2O7 and a molecular weight of 276.25 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-4-methylpentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-4-methylpentanedioic acid
PubChem CID167021445
Molecular FormulaC10H16N2O7
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name(2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-4-methylpentanedioic acid
SMILESCC(C[C@H](NC(=O)N[C@@H](C)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O7/c1-4(7(13)14)3-6(9(17)18)12-10(19)11-5(2)8(15)16/h4-6H,3H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)(H2,11,12,19)/t4?,5-,6-/m0/s1
InChIKeySWPTWFOILVPCLD-VZLNHYCJSA-N
XLogP-0.68
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-0.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid
CID 166697467
(2R)-2-(4-methylpentan-2-ylcarbamoylamino)propanoic acid
CID 78972526
(2R)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757084
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylpentanoic acid
CID 61479018
(2R)-3-hydroxy-2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoic acid
CID 80757457
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2R)-4-methyl-2-(3-methylbutan-2-ylcarbamoylamino)pentanoic acid
CID 78976126
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 61227753
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid
CID 11966085
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-4-hydroxybutanoic acid
CID 103112573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-4-methylpentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-4-methylpentanedioic acid (CID 167021445) is (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-4-methylpentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-4-methylpentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-4-methylpentanedioic acid is CC(C[C@H](NC(=O)N[C@@H](C)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-4-methylpentanedioic acid?
The InChIKey is SWPTWFOILVPCLD-VZLNHYCJSA-N. The full InChI is InChI=1S/C10H16N2O7/c1-4(7(13)14)3-6(9(17)18)12-10(19)11-5(2)8(15)16/h4-6H,3H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)(H2,11,12,19)/t4?,5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-4-methylpentanedioic acid?
(2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-4-methylpentanedioic acid has a molecular weight of 276.25 g/mol, XLogP of -0.68, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-4-methylpentanedioic acid is sourced from PubChem (CID 167021445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).