(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid

C10H20N4O4 — CID 83112549

IUPAC(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCCNC(N)=O)C(=O)O
InChIInChI=1S/C10H20N4O4/c1-3-6(2)7(8(15)16)14-10(18)13-5-4-12-9(11)17/h6-7H,3-5H2,1-2H3,(H,15,16)(H3,11,12,17)(H2,13,14,18)/t6?,7-/m0/s1
InChIKeyUSMSVNIVJAXEFP-MLWJPKLSSA-N
MW260.29 g/mol
LogP-0.55
Rot. Bonds7

About (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid

(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid (PubChem CID 83112549) has the molecular formula C10H20N4O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid
PubChem CID83112549
Molecular FormulaC10H20N4O4
Molecular Weight260.29 g/mol
Exact Mass260.15
IUPAC Name(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCCNC(N)=O)C(=O)O
InChIInChI=1S/C10H20N4O4/c1-3-6(2)7(8(15)16)14-10(18)13-5-4-12-9(11)17/h6-7H,3-5H2,1-2H3,(H,15,16)(H3,11,12,17)(H2,13,14,18)/t6?,7-/m0/s1
InChIKeyUSMSVNIVJAXEFP-MLWJPKLSSA-N
XLogP-0.55
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carbamoyloxyethylcarbamoylamino)-3-methylpentanoic acid
CID 83203760
(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 40654470
(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
CID 146684677
2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
(2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 55097791
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
(2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 63957297
(2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid
CID 113363354
1-[2-(carbamoylamino)ethyl]-3-propan-2-ylurea
CID 116657505
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257
(2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid
CID 104866572

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid (CID 83112549) is (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)NCCNC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid?
The InChIKey is USMSVNIVJAXEFP-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H20N4O4/c1-3-6(2)7(8(15)16)14-10(18)13-5-4-12-9(11)17/h6-7H,3-5H2,1-2H3,(H,15,16)(H3,11,12,17)(H2,13,14,18)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid?
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid has a molecular weight of 260.29 g/mol, XLogP of -0.55, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 83112549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).