(2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid

C22H40N2O5 — CID 102293937

IUPAC(2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid
SMILESC=CC(=O)NCCCCCCCCCCCCOC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C22H40N2O5/c1-4-20(25)23-15-13-11-9-7-5-6-8-10-12-14-16-29-22(28)24-19(21(26)27)17-18(2)3/h4,18-19H,1,5-17H2,2-3H3,(H,23,25)(H,24,28)(H,26,27)/t19-/m0/s1
InChIKeyBXJGVAIPNIDTFE-IBGZPJMESA-N
MW412.57 g/mol
LogP4.42
Rot. Bonds18

About (2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid

(2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid (PubChem CID 102293937) has the molecular formula C22H40N2O5 and a molecular weight of 412.57 g/mol. Its IUPAC name is (2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid
PubChem CID102293937
Molecular FormulaC22H40N2O5
Molecular Weight412.57 g/mol
Exact Mass412.29
IUPAC Name(2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid
SMILESC=CC(=O)NCCCCCCCCCCCCOC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C22H40N2O5/c1-4-20(25)23-15-13-11-9-7-5-6-8-10-12-14-16-29-22(28)24-19(21(26)27)17-18(2)3/h4,18-19H,1,5-17H2,2-3H3,(H,23,25)(H,24,28)(H,26,27)/t19-/m0/s1
InChIKeyBXJGVAIPNIDTFE-IBGZPJMESA-N
XLogP4.42
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid (CID 102293937) is (2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid is C=CC(=O)NCCCCCCCCCCCCOC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid?
The InChIKey is BXJGVAIPNIDTFE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H40N2O5/c1-4-20(25)23-15-13-11-9-7-5-6-8-10-12-14-16-29-22(28)24-19(21(26)27)17-18(2)3/h4,18-19H,1,5-17H2,2-3H3,(H,23,25)(H,24,28)(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid?
(2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid has a molecular weight of 412.57 g/mol, XLogP of 4.42, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 102293937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).