(2S)-1-[(2S)-1-[(2S)-2-(diethoxyphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C17H30N3O7P — CID 13389822

IUPAC(2S)-1-[(2S)-1-[(2S)-2-(diethoxyphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCOP(=O)(N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)OCC
InChIInChI=1S/C17H30N3O7P/c1-4-26-28(25,27-5-2)18-12(3)15(21)19-10-6-8-13(19)16(22)20-11-7-9-14(20)17(23)24/h12-14H,4-11H2,1-3H3,(H,18,25)(H,23,24)/t12-,13-,14-/m0/s1
InChIKeyRFLDMABVHMBKKW-IHRRRGAJSA-N
MW419.42 g/mol
LogP1.21
Rot. Bonds9

About (2S)-1-[(2S)-1-[(2S)-2-(diethoxyphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-1-[(2S)-2-(diethoxyphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 13389822) has the molecular formula C17H30N3O7P and a molecular weight of 419.42 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-2-(diethoxyphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[(2S)-2-(diethoxyphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID13389822
Molecular FormulaC17H30N3O7P
Molecular Weight419.42 g/mol
Exact Mass419.18
IUPAC Name(2S)-1-[(2S)-1-[(2S)-2-(diethoxyphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCOP(=O)(N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)OCC
InChIInChI=1S/C17H30N3O7P/c1-4-26-28(25,27-5-2)18-12(3)15(21)19-10-6-8-13(19)16(22)20-11-7-9-14(20)17(23)24/h12-14H,4-11H2,1-3H3,(H,18,25)(H,23,24)/t12-,13-,14-/m0/s1
InChIKeyRFLDMABVHMBKKW-IHRRRGAJSA-N
XLogP1.21
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 129360484
(2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70042341
1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 167995084
(2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 70040105
1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 22706313
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175834823
1-[2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 14212863
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 70459466
(2S)-1-[(2S)-2-[(1-ethoxy-5-methyl-1-oxohexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822670
(2S)-1-[(2S)-1-(7-methyl-4-oxooctanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175767330

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S)-2-(diethoxyphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-1-[(2S)-2-(diethoxyphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 13389822) is (2S)-1-[(2S)-1-[(2S)-2-(diethoxyphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-2-(diethoxyphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-2-(diethoxyphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CCOP(=O)(N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)OCC.
What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-2-(diethoxyphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RFLDMABVHMBKKW-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H30N3O7P/c1-4-26-28(25,27-5-2)18-12(3)15(21)19-10-6-8-13(19)16(22)20-11-7-9-14(20)17(23)24/h12-14H,4-11H2,1-3H3,(H,18,25)(H,23,24)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[(2S)-2-(diethoxyphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-1-[(2S)-2-(diethoxyphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 419.42 g/mol, XLogP of 1.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[(2S)-2-(diethoxyphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 13389822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).